Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199215/Gau-1654062.inp" -scrdir="/scratch/webmo-1704971/199215/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1654064. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 14-Jan-2025 ****************************************** ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- C8H7OBr 4'-bromoacetophenone ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 Br 6 B10 5 A9 4 D8 0 H 5 B11 4 A10 3 D9 0 H 4 B12 3 A11 8 D10 0 O 2 B13 1 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.54 B2 1.54 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.4245 B8 1.09 B9 1.09 B10 1.91 B11 1.09 B12 1.09 B13 1.275 B14 1.09 B15 1.09 B16 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 109.47122 A14 109.47122 A15 109.47122 D1 180. D2 180. D3 0. D4 0. D5 0. D6 180. D7 -180. D8 180. D9 -180. D10 -180. D11 180. D12 180. D13 -60. D14 60. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,15) 1.09 estimate D2E/DX2 ! ! R3 R(1,16) 1.09 estimate D2E/DX2 ! ! R4 R(1,17) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,14) 1.275 estimate D2E/DX2 ! ! R7 R(3,4) 1.4245 estimate D2E/DX2 ! ! R8 R(3,8) 1.4245 estimate D2E/DX2 ! ! R9 R(4,5) 1.4245 estimate D2E/DX2 ! ! R10 R(4,13) 1.09 estimate D2E/DX2 ! ! R11 R(5,6) 1.4245 estimate D2E/DX2 ! ! R12 R(5,12) 1.09 estimate D2E/DX2 ! ! R13 R(6,7) 1.4245 estimate D2E/DX2 ! ! R14 R(6,11) 1.91 estimate D2E/DX2 ! ! R15 R(7,8) 1.4245 estimate D2E/DX2 ! ! R16 R(7,10) 1.09 estimate D2E/DX2 ! ! R17 R(8,9) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(15,1,16) 109.4712 estimate D2E/DX2 ! ! A5 A(15,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(16,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,14) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,14) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A11 A(2,3,8) 120.0 estimate D2E/DX2 ! ! A12 A(4,3,8) 120.0 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A14 A(3,4,13) 120.0 estimate D2E/DX2 ! ! A15 A(5,4,13) 120.0 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A17 A(4,5,12) 120.0 estimate D2E/DX2 ! ! A18 A(6,5,12) 120.0 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A20 A(5,6,11) 120.0 estimate D2E/DX2 ! ! A21 A(7,6,11) 120.0 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A23 A(6,7,10) 120.0 estimate D2E/DX2 ! ! A24 A(8,7,10) 120.0 estimate D2E/DX2 ! ! A25 A(3,8,7) 120.0 estimate D2E/DX2 ! ! A26 A(3,8,9) 120.0 estimate D2E/DX2 ! ! A27 A(7,8,9) 120.0 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(15,1,2,14) 0.0 estimate D2E/DX2 ! ! D3 D(16,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(16,1,2,14) 120.0 estimate D2E/DX2 ! ! D5 D(17,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(17,1,2,14) -120.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 0.0 estimate D2E/DX2 ! ! D9 D(14,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(14,2,3,8) 180.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,13) 0.0 estimate D2E/DX2 ! ! D13 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(8,3,4,13) 180.0 estimate D2E/DX2 ! ! D15 D(2,3,8,7) 180.0 estimate D2E/DX2 ! ! D16 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D17 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D18 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D20 D(3,4,5,12) 180.0 estimate D2E/DX2 ! ! D21 D(13,4,5,6) 180.0 estimate D2E/DX2 ! ! D22 D(13,4,5,12) 0.0 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D24 D(4,5,6,11) 180.0 estimate D2E/DX2 ! ! D25 D(12,5,6,7) 180.0 estimate D2E/DX2 ! ! D26 D(12,5,6,11) 0.0 estimate D2E/DX2 ! ! D27 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D28 D(5,6,7,10) 180.0 estimate D2E/DX2 ! ! D29 D(11,6,7,8) 180.0 estimate D2E/DX2 ! ! D30 D(11,6,7,10) 0.0 estimate D2E/DX2 ! ! D31 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D32 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D33 D(10,7,8,3) 180.0 estimate D2E/DX2 ! ! D34 D(10,7,8,9) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 88 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.333679 0.000000 2.310000 4 6 0 1.333679 0.000000 3.734500 5 6 0 2.567332 0.000000 4.446750 6 6 0 3.800985 0.000000 3.734500 7 6 0 3.800985 0.000000 2.310000 8 6 0 2.567332 0.000000 1.597750 9 1 0 2.567332 0.000000 0.507750 10 1 0 4.744953 0.000000 1.765000 11 35 0 5.455094 0.000000 4.689500 12 1 0 2.567332 0.000000 5.536750 13 1 0 0.389711 0.000000 4.279500 14 8 0 -1.104182 0.000000 2.177500 15 1 0 -1.027662 0.000000 -0.363333 16 1 0 0.513831 0.889981 -0.363333 17 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.667358 1.540000 0.000000 4 C 3.965500 2.567982 1.424500 0.000000 5 C 5.134665 3.878194 2.467306 1.424500 0.000000 6 C 5.328600 4.389000 2.849000 2.467306 1.424500 7 C 4.447875 3.878194 2.467306 2.849000 2.467306 8 C 3.023905 2.567982 1.424500 2.467306 2.849000 9 H 2.617060 2.767081 2.184034 3.454536 3.939000 10 H 5.062589 4.750285 3.454536 3.939000 3.454536 11 Br 7.193710 6.299000 4.759000 4.230613 2.897947 12 H 6.103015 4.750285 3.454536 2.184034 1.090000 13 H 4.297208 2.767081 2.184034 1.090000 2.184034 14 O 2.441460 1.275000 2.441460 2.892649 4.316192 15 H 1.090000 2.163046 3.566881 4.729500 6.005072 16 H 1.090000 2.163046 2.934438 4.272757 5.305265 17 H 1.090000 2.163046 2.934438 4.272757 5.305265 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 C 2.467306 1.424500 0.000000 9 H 3.454536 2.184034 1.090000 0.000000 10 H 2.184034 1.090000 2.184034 2.514500 0.000000 11 Br 1.910000 2.897947 4.230613 5.081949 3.009485 12 H 2.184034 3.454536 3.939000 5.029000 4.355242 13 H 3.454536 3.939000 3.454536 4.355242 5.029000 14 O 5.146350 4.906957 3.717006 4.033371 5.863663 15 H 6.333094 5.519289 4.095098 3.699023 6.152470 16 H 5.328198 4.329453 2.975699 2.401608 4.819156 17 H 5.328198 4.329453 2.975699 2.401608 4.819156 11 12 13 14 15 11 Br 0.000000 12 H 3.009485 0.000000 13 H 5.081949 2.514500 0.000000 14 O 7.023834 4.976402 2.578783 0.000000 15 H 8.219322 6.909050 4.854364 2.541985 0.000000 16 H 7.123150 6.310303 4.728993 3.140998 1.779963 17 H 7.123150 6.310303 4.728993 3.140998 1.779963 16 17 16 H 0.000000 17 H 1.779963 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.291703 4.101327 -0.000000 2 6 0 -0.041976 3.331327 -0.000000 3 6 0 -0.041976 1.791327 -0.000000 4 6 0 -1.275629 1.079077 0.000000 5 6 0 -1.275629 -0.345423 0.000000 6 6 0 -0.041976 -1.057673 0.000000 7 6 0 1.191677 -0.345423 -0.000000 8 6 0 1.191677 1.079077 -0.000000 9 1 0 2.135645 1.624077 -0.000000 10 1 0 2.135645 -0.890423 -0.000000 11 35 0 -0.041976 -2.967673 0.000000 12 1 0 -2.219597 -0.890423 0.000000 13 1 0 -2.219597 1.624077 0.000000 14 8 0 -1.146158 3.968827 -0.000000 15 1 0 1.092528 5.172974 -0.000000 16 1 0 1.863275 3.838003 0.889981 17 1 0 1.863275 3.838003 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5354748 0.3554553 0.3236432 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 261 symmetry adapted cartesian basis functions of A' symmetry. There are 99 symmetry adapted cartesian basis functions of A" symmetry. There are 239 symmetry adapted basis functions of A' symmetry. There are 99 symmetry adapted basis functions of A" symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 673.6943926654 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.96D-06 NBF= 239 99 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 239 99 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") Virtual (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2958.53769352 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.83490 -62.48903 -56.30893 -56.30498 -56.30482 Alpha occ. eigenvalues -- -19.12364 -10.28607 -10.26174 -10.21717 -10.21670 Alpha occ. eigenvalues -- -10.21506 -10.21353 -10.21171 -10.19008 -8.70747 Alpha occ. eigenvalues -- -6.53869 -6.52603 -6.52556 -2.64904 -2.64536 Alpha occ. eigenvalues -- -2.64506 -2.63494 -2.63492 -1.02308 -0.88531 Alpha occ. eigenvalues -- -0.82642 -0.77577 -0.76575 -0.73617 -0.63669 Alpha occ. eigenvalues -- -0.63308 -0.57089 -0.51355 -0.48917 -0.47956 Alpha occ. eigenvalues -- -0.45866 -0.45646 -0.45064 -0.42852 -0.40743 Alpha occ. eigenvalues -- -0.40308 -0.38244 -0.37688 -0.36727 -0.32787 Alpha occ. eigenvalues -- -0.30796 -0.28220 -0.26714 -0.26339 Alpha virt. eigenvalues -- -0.08669 -0.04900 -0.02886 -0.00758 -0.00335 Alpha virt. eigenvalues -- 0.00604 0.01892 0.03373 0.03454 0.03815 Alpha virt. eigenvalues -- 0.04486 0.05156 0.05658 0.06402 0.07296 Alpha virt. eigenvalues -- 0.07441 0.08237 0.08385 0.09211 0.10730 Alpha virt. eigenvalues -- 0.10780 0.10975 0.12608 0.12798 0.12853 Alpha virt. eigenvalues -- 0.13215 0.14114 0.14872 0.15375 0.15392 Alpha virt. eigenvalues -- 0.16456 0.17540 0.18020 0.18113 0.18595 Alpha virt. eigenvalues -- 0.19159 0.19693 0.19712 0.20654 0.21409 Alpha virt. eigenvalues -- 0.22267 0.22527 0.22937 0.23341 0.23924 Alpha virt. eigenvalues -- 0.25324 0.25618 0.26485 0.27243 0.27709 Alpha virt. eigenvalues -- 0.28858 0.29482 0.30320 0.30592 0.32195 Alpha virt. eigenvalues -- 0.32480 0.33939 0.34831 0.37493 0.37750 Alpha virt. eigenvalues -- 0.38746 0.40587 0.40805 0.41292 0.42421 Alpha virt. eigenvalues -- 0.42945 0.45010 0.46538 0.47303 0.48637 Alpha virt. eigenvalues -- 0.49933 0.51225 0.51761 0.52127 0.53255 Alpha virt. eigenvalues -- 0.53381 0.54328 0.55785 0.57143 0.57798 Alpha virt. eigenvalues -- 0.58257 0.58679 0.60456 0.60614 0.61011 Alpha virt. eigenvalues -- 0.61741 0.62854 0.63856 0.65603 0.66097 Alpha virt. eigenvalues -- 0.67180 0.67538 0.68504 0.69957 0.70717 Alpha virt. eigenvalues -- 0.72929 0.74332 0.74811 0.75795 0.76003 Alpha virt. eigenvalues -- 0.76944 0.77598 0.79820 0.80541 0.82206 Alpha virt. eigenvalues -- 0.82311 0.84126 0.84773 0.87670 0.88672 Alpha virt. eigenvalues -- 0.89020 0.96075 0.96897 0.97761 0.99356 Alpha virt. eigenvalues -- 1.01737 1.02719 1.04739 1.08403 1.10475 Alpha virt. eigenvalues -- 1.11103 1.11649 1.13551 1.13789 1.14509 Alpha virt. eigenvalues -- 1.15378 1.18131 1.20302 1.22081 1.23022 Alpha virt. eigenvalues -- 1.25088 1.26301 1.27501 1.27875 1.29109 Alpha virt. eigenvalues -- 1.29508 1.30499 1.30840 1.31796 1.36634 Alpha virt. eigenvalues -- 1.43005 1.43805 1.46065 1.48530 1.50040 Alpha virt. eigenvalues -- 1.52034 1.55126 1.57020 1.61983 1.64201 Alpha virt. eigenvalues -- 1.67158 1.67995 1.70585 1.72246 1.74045 Alpha virt. eigenvalues -- 1.74474 1.79561 1.80864 1.81960 1.84772 Alpha virt. eigenvalues -- 1.86379 1.91153 1.93325 1.93671 1.95629 Alpha virt. eigenvalues -- 1.97510 1.99625 2.07313 2.08436 2.12882 Alpha virt. eigenvalues -- 2.16108 2.21230 2.21361 2.21898 2.24811 Alpha virt. eigenvalues -- 2.30439 2.32358 2.35060 2.35814 2.39964 Alpha virt. eigenvalues -- 2.44180 2.49265 2.53300 2.56485 2.59189 Alpha virt. eigenvalues -- 2.59773 2.62409 2.69995 2.70732 2.72583 Alpha virt. eigenvalues -- 2.74747 2.76370 2.76804 2.77695 2.80488 Alpha virt. eigenvalues -- 2.84199 2.85862 2.89188 2.91134 2.98131 Alpha virt. eigenvalues -- 3.00113 3.04719 3.05035 3.07166 3.08348 Alpha virt. eigenvalues -- 3.11224 3.13625 3.17141 3.18381 3.24407 Alpha virt. eigenvalues -- 3.27020 3.27597 3.29306 3.30582 3.33944 Alpha virt. eigenvalues -- 3.36310 3.36324 3.37320 3.37633 3.42742 Alpha virt. eigenvalues -- 3.45047 3.47100 3.47371 3.50007 3.51491 Alpha virt. eigenvalues -- 3.51854 3.52150 3.55148 3.56309 3.57938 Alpha virt. eigenvalues -- 3.58314 3.60534 3.61316 3.64705 3.65627 Alpha virt. eigenvalues -- 3.70187 3.71118 3.73924 3.75115 3.78042 Alpha virt. eigenvalues -- 3.83803 3.86981 3.88910 3.91286 3.94370 Alpha virt. eigenvalues -- 4.01648 4.03486 4.06002 4.11680 4.19272 Alpha virt. eigenvalues -- 4.27064 4.29399 4.41098 4.44229 4.56215 Alpha virt. eigenvalues -- 4.72040 4.76926 5.05762 5.11967 5.32349 Alpha virt. eigenvalues -- 5.89903 6.17855 6.22676 6.22829 6.38430 Alpha virt. eigenvalues -- 6.41057 6.79834 6.85331 6.96287 7.01893 Alpha virt. eigenvalues -- 7.24562 7.25106 7.54946 7.68112 7.85279 Alpha virt. eigenvalues -- 23.62355 23.83027 23.89821 23.91793 23.97471 Alpha virt. eigenvalues -- 24.02719 24.05970 24.10139 48.09705 50.00481 Alpha virt. eigenvalues -- 289.75671 289.89108 290.083301020.93554 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.597835 -0.278627 0.111436 -0.025427 -0.046706 0.023253 2 C -0.278627 6.970912 -1.592899 -0.716794 0.546635 -0.297835 3 C 0.111436 -1.592899 7.702413 0.203774 -0.264287 -0.510985 4 C -0.025427 -0.716794 0.203774 7.804472 -0.872247 0.342921 5 C -0.046706 0.546635 -0.264287 -0.872247 7.110478 0.006528 6 C 0.023253 -0.297835 -0.510985 0.342921 0.006528 5.840019 7 C -0.103269 0.755719 -0.195699 -0.713446 0.085285 -0.256666 8 C 0.038490 0.030078 -0.139291 -0.690799 -0.566651 0.540707 9 H -0.017823 0.026688 -0.100181 0.002138 0.004311 0.018088 10 H 0.001898 -0.006797 0.030751 0.003189 -0.008079 -0.078379 11 Br 0.000372 -0.001021 0.043125 0.023193 0.102331 -0.172476 12 H 0.000191 -0.001867 0.026392 -0.030778 0.438212 -0.087653 13 H 0.005804 0.005673 -0.082007 0.459161 -0.068668 0.023719 14 O -0.039304 0.343564 -0.116910 0.112461 0.024452 0.002982 15 H 0.425496 -0.028192 -0.012103 0.001172 0.001430 -0.000576 16 H 0.385398 -0.021041 -0.008264 0.006244 0.000470 -0.000812 17 H 0.385398 -0.021041 -0.008264 0.006244 0.000470 -0.000812 7 8 9 10 11 12 1 C -0.103269 0.038490 -0.017823 0.001898 0.000372 0.000191 2 C 0.755719 0.030078 0.026688 -0.006797 -0.001021 -0.001867 3 C -0.195699 -0.139291 -0.100181 0.030751 0.043125 0.026392 4 C -0.713446 -0.690799 0.002138 0.003189 0.023193 -0.030778 5 C 0.085285 -0.566651 0.004311 -0.008079 0.102331 0.438212 6 C -0.256666 0.540707 0.018088 -0.078379 -0.172476 -0.087653 7 C 7.951087 -1.467736 0.002805 0.394123 0.106986 0.002012 8 C -1.467736 8.776109 0.392647 -0.001237 0.034507 -0.009651 9 H 0.002805 0.392647 0.564694 -0.004448 -0.000336 0.000062 10 H 0.394123 -0.001237 -0.004448 0.551735 -0.004161 -0.000018 11 Br 0.106986 0.034507 -0.000336 -0.004161 34.905485 -0.004500 12 H 0.002012 -0.009651 0.000062 -0.000018 -0.004500 0.547461 13 H -0.001512 -0.003075 -0.000288 0.000040 -0.000354 -0.004398 14 O -0.003823 -0.110086 0.000185 0.000030 0.000082 0.000203 15 H 0.000663 -0.006632 0.000094 -0.000001 -0.000004 -0.000000 16 H 0.011685 -0.010201 -0.000379 -0.000004 -0.000001 -0.000000 17 H 0.011685 -0.010201 -0.000379 -0.000004 -0.000001 -0.000000 13 14 15 16 17 1 C 0.005804 -0.039304 0.425496 0.385398 0.385398 2 C 0.005673 0.343564 -0.028192 -0.021041 -0.021041 3 C -0.082007 -0.116910 -0.012103 -0.008264 -0.008264 4 C 0.459161 0.112461 0.001172 0.006244 0.006244 5 C -0.068668 0.024452 0.001430 0.000470 0.000470 6 C 0.023719 0.002982 -0.000576 -0.000812 -0.000812 7 C -0.001512 -0.003823 0.000663 0.011685 0.011685 8 C -0.003075 -0.110086 -0.006632 -0.010201 -0.010201 9 H -0.000288 0.000185 0.000094 -0.000379 -0.000379 10 H 0.000040 0.000030 -0.000001 -0.000004 -0.000004 11 Br -0.000354 0.000082 -0.000004 -0.000001 -0.000001 12 H -0.004398 0.000203 -0.000000 -0.000000 -0.000000 13 H 0.515213 0.007965 -0.000023 0.000002 0.000002 14 O 0.007965 8.235332 0.002844 0.002309 0.002309 15 H -0.000023 0.002844 0.501603 -0.021355 -0.021355 16 H 0.000002 0.002309 -0.021355 0.547192 -0.032861 17 H 0.000002 0.002309 -0.021355 -0.032861 0.547192 Mulliken charges: 1 1 C -0.464416 2 C 0.286845 3 C 0.912998 4 C 0.084525 5 C -0.493964 6 C 0.607975 7 C -0.579899 8 C -0.796978 9 H 0.112123 10 H 0.121363 11 Br -0.033227 12 H 0.124333 13 H 0.142744 14 O -0.464596 15 H 0.156939 16 H 0.141618 17 H 0.141618 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024241 2 C 0.286845 3 C 0.912998 4 C 0.227268 5 C -0.369631 6 C 0.607975 7 C -0.458536 8 C -0.684855 11 Br -0.033227 14 O -0.464596 Electronic spatial extent (au): = 2992.8403 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5679 Y= -0.7555 Z= 0.0000 Tot= 2.6767 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.7012 YY= -80.3050 ZZ= -73.8408 XY= 11.6257 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.9145 YY= -6.6894 ZZ= -0.2251 XY= 11.6257 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0069 YYY= -128.3144 ZZZ= 0.0000 XYY= 47.1709 XXY= -32.5807 XXZ= 0.0000 XZZ= -0.3839 YZZ= -25.4481 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -448.5113 YYYY= -3064.3803 ZZZZ= -92.4154 XXXY= -38.4320 XXXZ= 0.0000 YYYX= 150.9238 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -599.2587 XXZZ= -99.7733 YYZZ= -507.8748 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -13.9755 N-N= 6.736943926654D+02 E-N=-8.394170103251D+03 KE= 2.953317494918D+03 Symmetry A' KE= 2.564807672851D+03 Symmetry A" KE= 3.885098220674D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001603979 -0.000000000 0.018453908 2 6 -0.048876768 -0.000000000 0.038690534 3 6 -0.004096207 -0.000000000 -0.007072985 4 6 0.025378605 0.000000000 -0.006661339 5 6 -0.002847429 0.000000000 -0.020283235 6 6 -0.028851403 -0.000000000 -0.018240045 7 6 -0.015754100 -0.000000000 0.008308786 8 6 0.004809172 -0.000000000 0.028071937 9 1 0.002307768 -0.000000000 0.006477806 10 1 -0.004774913 0.000000000 0.003215063 11 35 -0.002260139 -0.000000000 -0.001421538 12 1 0.000132211 0.000000000 -0.005819238 13 1 0.004254462 -0.000000000 -0.004465556 14 8 0.067489988 -0.000000000 -0.037177553 15 1 0.001240132 0.000000000 0.002669158 16 1 0.001726300 -0.000041285 -0.002372851 17 1 0.001726300 0.000041285 -0.002372851 ------------------------------------------------------------------- Cartesian Forces: Max 0.067489988 RMS 0.016461309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077037015 RMS 0.012624116 Search for a local minimum. Step number 1 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01295 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.07243 0.07243 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17771 0.22000 0.22978 0.24000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.28519 Eigenvalues --- 0.28519 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.38396 0.38761 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.74643 RFO step: Lambda=-2.39689642D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05376888 RMS(Int)= 0.00033898 Iteration 2 RMS(Cart)= 0.00060047 RMS(Int)= 0.00002903 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00002903 ClnCor: largest displacement from symmetrization is 3.29D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01638 0.00000 -0.05297 -0.05297 2.85721 R2 2.05980 -0.00206 0.00000 -0.00553 -0.00553 2.05427 R3 2.05980 0.00157 0.00000 0.00422 0.00422 2.06402 R4 2.05980 0.00157 0.00000 0.00422 0.00422 2.06402 R5 2.91018 -0.02774 0.00000 -0.08973 -0.08973 2.82045 R6 2.40940 -0.07704 0.00000 -0.10000 -0.10000 2.30940 R7 2.69191 -0.02630 0.00000 -0.05940 -0.05942 2.63249 R8 2.69191 -0.02328 0.00000 -0.05243 -0.05246 2.63945 R9 2.69191 -0.03296 0.00000 -0.07473 -0.07472 2.61720 R10 2.05980 -0.00592 0.00000 -0.01590 -0.01590 2.04390 R11 2.69191 -0.02849 0.00000 -0.06472 -0.06469 2.62723 R12 2.05980 -0.00582 0.00000 -0.01564 -0.01564 2.04416 R13 2.69191 -0.03059 0.00000 -0.06935 -0.06933 2.62259 R14 3.60938 -0.00267 0.00000 -0.01323 -0.01323 3.59615 R15 2.69191 -0.03124 0.00000 -0.07055 -0.07056 2.62135 R16 2.05980 -0.00574 0.00000 -0.01543 -0.01543 2.04437 R17 2.05980 -0.00648 0.00000 -0.01741 -0.01741 2.04239 A1 1.91063 -0.00380 0.00000 -0.02048 -0.02040 1.89023 A2 1.91063 0.00284 0.00000 0.01533 0.01532 1.92595 A3 1.91063 0.00284 0.00000 0.01533 0.01532 1.92595 A4 1.91063 0.00053 0.00000 0.00307 0.00314 1.91377 A5 1.91063 0.00053 0.00000 0.00307 0.00314 1.91377 A6 1.91063 -0.00293 0.00000 -0.01632 -0.01642 1.89421 A7 2.09440 -0.00037 0.00000 -0.00136 -0.00136 2.09303 A8 2.09440 0.00205 0.00000 0.00749 0.00749 2.10188 A9 2.09440 -0.00168 0.00000 -0.00613 -0.00613 2.08827 A10 2.09440 -0.00604 0.00000 -0.02242 -0.02239 2.07200 A11 2.09440 0.00877 0.00000 0.03164 0.03166 2.12606 A12 2.09440 -0.00274 0.00000 -0.00921 -0.00927 2.08513 A13 2.09440 0.00161 0.00000 0.00672 0.00670 2.10110 A14 2.09440 -0.00260 0.00000 -0.01310 -0.01309 2.08130 A15 2.09440 0.00099 0.00000 0.00638 0.00639 2.10079 A16 2.09440 -0.00221 0.00000 -0.00961 -0.00957 2.08482 A17 2.09440 0.00124 0.00000 0.00554 0.00552 2.09992 A18 2.09440 0.00097 0.00000 0.00407 0.00405 2.09844 A19 2.09440 0.00487 0.00000 0.01730 0.01735 2.11175 A20 2.09440 -0.00225 0.00000 -0.00799 -0.00801 2.08638 A21 2.09440 -0.00262 0.00000 -0.00931 -0.00934 2.08506 A22 2.09440 -0.00341 0.00000 -0.01379 -0.01377 2.08062 A23 2.09440 0.00130 0.00000 0.00467 0.00466 2.09906 A24 2.09440 0.00212 0.00000 0.00912 0.00911 2.10350 A25 2.09440 0.00188 0.00000 0.00860 0.00855 2.10295 A26 2.09440 0.00144 0.00000 0.00862 0.00864 2.10304 A27 2.09440 -0.00332 0.00000 -0.01722 -0.01720 2.07720 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04720 0.00006 0.00000 0.00060 0.00053 -1.04666 D4 2.09440 0.00006 0.00000 0.00060 0.00053 2.09493 D5 1.04720 -0.00006 0.00000 -0.00060 -0.00053 1.04666 D6 -2.09440 -0.00006 0.00000 -0.00060 -0.00053 -2.09493 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D31 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.077037 0.000450 NO RMS Force 0.012624 0.000300 NO Maximum Displacement 0.199831 0.001800 NO RMS Displacement 0.053770 0.001200 NO Predicted change in Energy=-1.261274D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019889 -0.000000 0.056754 2 6 0 0.044923 -0.000000 1.568516 3 6 0 1.350645 -0.000000 2.291495 4 6 0 1.344411 -0.000000 3.684536 5 6 0 2.536006 -0.000000 4.390382 6 6 0 3.741129 0.000000 3.697185 7 6 0 3.767441 0.000000 2.309620 8 6 0 2.569740 0.000000 1.609816 9 1 0 2.593933 0.000000 0.529299 10 1 0 4.711974 0.000000 1.782155 11 35 0 5.379942 0.000000 4.664499 12 1 0 2.529887 -0.000000 5.472089 13 1 0 0.398374 -0.000000 4.208788 14 8 0 -0.998436 -0.000000 2.204827 15 1 0 -1.017701 -0.000000 -0.267485 16 1 0 0.526039 0.886598 -0.331488 17 1 0 0.526039 -0.886598 -0.331488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511969 0.000000 3 C 2.600957 1.492518 0.000000 4 C 3.862015 2.483185 1.393055 0.000000 5 C 5.011105 3.764097 2.410478 1.384961 0.000000 6 C 5.205801 4.265345 2.773153 2.396752 1.390268 7 C 4.372591 3.795574 2.416864 2.785941 2.417851 8 C 2.985589 2.525155 1.396738 2.409542 2.780771 9 H 2.617060 2.752713 2.156641 3.393645 3.861517 10 H 4.999267 4.671939 3.399700 3.867756 3.396717 11 Br 7.068344 6.168269 4.676150 4.152812 2.857117 12 H 5.968747 4.627411 3.392166 2.144925 1.081724 13 H 4.169249 2.663825 2.140755 1.081585 2.145331 14 O 2.377226 1.222084 2.350680 2.771005 4.155590 15 H 1.087072 2.121337 3.486753 4.604133 5.858717 16 H 1.092235 2.151173 2.888957 4.193357 5.207887 17 H 1.092235 2.151173 2.888957 4.193357 5.207887 6 7 8 9 10 6 C 0.000000 7 C 1.387814 0.000000 8 C 2.393588 1.387161 0.000000 9 H 3.369207 2.132291 1.080787 0.000000 10 H 2.147063 1.081833 2.149155 2.460842 0.000000 11 Br 1.902999 2.854052 4.150702 4.986153 2.958731 12 H 2.148811 3.395990 3.862479 4.943205 4.286854 13 H 3.381679 3.867487 3.386663 4.284754 4.949313 14 O 4.968965 4.767029 3.617447 3.963901 5.726032 15 H 6.193955 5.434985 4.048950 3.698482 6.085245 16 H 5.230016 4.274131 2.954900 2.408983 4.772378 17 H 5.230016 4.274131 2.954900 2.408983 4.772378 11 12 13 14 15 11 Br 0.000000 12 H 2.962265 0.000000 13 H 5.002369 2.477757 0.000000 14 O 6.836205 4.808749 2.442731 0.000000 15 H 8.078014 6.747451 4.694922 2.472388 0.000000 16 H 7.021846 6.203465 4.627793 3.089171 1.781372 17 H 7.021846 6.203465 4.627793 3.089171 1.781372 16 17 16 H 0.000000 17 H 1.773196 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.100131 4.077945 0.000000 2 6 0 -0.166191 3.251823 0.000000 3 6 0 -0.082939 1.761629 0.000000 4 6 0 -1.265417 1.025186 0.000000 5 6 0 -1.228430 -0.359281 0.000000 6 6 0 -0.000000 -1.010284 0.000000 7 6 0 1.188533 -0.293752 0.000000 8 6 0 1.143180 1.092667 0.000000 9 1 0 2.070680 1.647505 0.000000 10 1 0 2.137926 -0.812418 0.000000 11 35 0 0.053785 -2.912522 0.000000 12 1 0 -2.147313 -0.930053 0.000000 13 1 0 -2.212892 1.546836 0.000000 14 8 0 -1.260339 3.796187 0.000000 15 1 0 0.822127 5.128868 0.000000 16 1 0 1.698262 3.856226 0.886598 17 1 0 1.698262 3.856226 -0.886598 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7020521 0.3709060 0.3378434 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 261 symmetry adapted cartesian basis functions of A' symmetry. There are 99 symmetry adapted cartesian basis functions of A" symmetry. There are 239 symmetry adapted basis functions of A' symmetry. There are 99 symmetry adapted basis functions of A" symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 687.6401237459 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.57D-06 NBF= 239 99 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 239 99 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199215/Gau-1654064.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999843 -0.000000 -0.000000 -0.017743 Ang= -2.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2958.55009575 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049117 0.000000000 0.002174940 2 6 -0.010901029 0.000000000 0.007828884 3 6 -0.000932870 0.000000000 -0.007137793 4 6 0.002735409 0.000000000 0.002993025 5 6 0.000222610 -0.000000000 0.002725215 6 6 -0.003334368 -0.000000000 -0.001960401 7 6 0.003040111 -0.000000000 -0.000858978 8 6 -0.000097746 0.000000000 0.002676354 9 1 0.000389701 0.000000000 -0.000696344 10 1 -0.000029954 -0.000000000 0.000067425 11 35 0.003058722 0.000000000 0.001849538 12 1 0.000279897 -0.000000000 0.000107904 13 1 -0.000666422 0.000000000 -0.000759745 14 8 0.005232030 0.000000000 -0.005197167 15 1 -0.000059564 -0.000000000 -0.000685950 16 1 0.000556295 -0.000478140 -0.001563454 17 1 0.000556295 0.000478140 -0.001563454 ------------------------------------------------------------------- Cartesian Forces: Max 0.010901029 RMS 0.002686420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007173065 RMS 0.001483385 Search for a local minimum. Step number 2 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.24D-02 DEPred=-1.26D-02 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 5.0454D-01 6.8686D-01 Trust test= 9.83D-01 RLast= 2.29D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01290 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.07105 0.07297 0.15843 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16034 0.17808 0.22002 0.22692 0.24005 Eigenvalues --- 0.24780 0.25000 0.25000 0.25095 0.28517 Eigenvalues --- 0.29689 0.34794 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34902 0.38279 0.38474 Eigenvalues --- 0.41721 0.41790 0.41790 0.46383 0.70507 RFO step: Lambda=-5.46460346D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.00650. Iteration 1 RMS(Cart)= 0.00749397 RMS(Int)= 0.00002584 Iteration 2 RMS(Cart)= 0.00004433 RMS(Int)= 0.00000868 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000868 ClnCor: largest displacement from symmetrization is 6.38D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85721 0.00162 0.00034 0.00395 0.00430 2.86151 R2 2.05427 0.00026 0.00004 0.00057 0.00061 2.05487 R3 2.06402 0.00043 -0.00003 0.00135 0.00132 2.06534 R4 2.06402 0.00043 -0.00003 0.00135 0.00132 2.06534 R5 2.82045 0.00360 0.00058 0.00966 0.01025 2.83070 R6 2.30940 -0.00717 0.00065 -0.01261 -0.01196 2.29745 R7 2.63249 0.00414 0.00039 0.00808 0.00847 2.64096 R8 2.63945 0.00151 0.00034 0.00201 0.00236 2.64181 R9 2.61720 0.00156 0.00049 0.00142 0.00191 2.61911 R10 2.04390 0.00021 0.00010 0.00011 0.00021 2.04411 R11 2.62723 0.00061 0.00042 -0.00063 -0.00021 2.62701 R12 2.04416 0.00011 0.00010 -0.00019 -0.00009 2.04408 R13 2.62259 0.00081 0.00045 -0.00034 0.00011 2.62270 R14 3.59615 0.00357 0.00009 0.01949 0.01957 3.61572 R15 2.62135 0.00221 0.00046 0.00301 0.00347 2.62482 R16 2.04437 -0.00006 0.00010 -0.00065 -0.00055 2.04381 R17 2.04239 0.00070 0.00011 0.00146 0.00157 2.04397 A1 1.89023 0.00046 0.00013 0.00337 0.00347 1.89370 A2 1.92595 0.00163 -0.00010 0.00998 0.00985 1.93580 A3 1.92595 0.00163 -0.00010 0.00998 0.00985 1.93580 A4 1.91377 -0.00084 -0.00002 -0.00389 -0.00395 1.90983 A5 1.91377 -0.00084 -0.00002 -0.00389 -0.00395 1.90983 A6 1.89421 -0.00206 0.00011 -0.01556 -0.01547 1.87874 A7 2.09303 -0.00271 0.00001 -0.01078 -0.01077 2.08226 A8 2.10188 -0.00062 -0.00005 -0.00224 -0.00228 2.09960 A9 2.08827 0.00333 0.00004 0.01302 0.01306 2.10132 A10 2.07200 0.00019 0.00015 -0.00001 0.00013 2.07213 A11 2.12606 0.00297 -0.00021 0.01275 0.01254 2.13860 A12 2.08513 -0.00315 0.00006 -0.01274 -0.01267 2.07246 A13 2.10110 0.00196 -0.00004 0.00908 0.00904 2.11014 A14 2.08130 -0.00199 0.00009 -0.01111 -0.01103 2.07027 A15 2.10079 0.00003 -0.00004 0.00203 0.00199 2.10277 A16 2.08482 -0.00080 0.00006 -0.00418 -0.00412 2.08070 A17 2.09992 0.00069 -0.00004 0.00388 0.00385 2.10377 A18 2.09844 0.00011 -0.00003 0.00029 0.00027 2.09871 A19 2.11175 0.00058 -0.00011 0.00237 0.00224 2.11399 A20 2.08638 -0.00036 0.00005 -0.00144 -0.00138 2.08500 A21 2.08506 -0.00022 0.00006 -0.00093 -0.00086 2.08419 A22 2.08062 -0.00027 0.00009 -0.00217 -0.00208 2.07854 A23 2.09906 0.00009 -0.00003 0.00073 0.00070 2.09976 A24 2.10350 0.00018 -0.00006 0.00144 0.00138 2.10489 A25 2.10295 0.00168 -0.00006 0.00764 0.00759 2.11054 A26 2.10304 -0.00046 -0.00006 -0.00102 -0.00108 2.10195 A27 2.07720 -0.00122 0.00011 -0.00661 -0.00650 2.07069 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04666 0.00024 -0.00000 0.00328 0.00328 -1.04338 D4 2.09493 0.00024 -0.00000 0.00328 0.00328 2.09821 D5 1.04666 -0.00024 0.00000 -0.00328 -0.00328 1.04338 D6 -2.09493 -0.00024 0.00000 -0.00328 -0.00328 -2.09821 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D20 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D31 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007173 0.000450 NO RMS Force 0.001483 0.000300 NO Maximum Displacement 0.025288 0.001800 NO RMS Displacement 0.007470 0.001200 NO Predicted change in Energy=-2.742732D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012970 -0.000000 0.057139 2 6 0 0.031541 -0.000000 1.571269 3 6 0 1.346679 -0.000000 2.288370 4 6 0 1.349656 -0.000000 3.685902 5 6 0 2.540397 -0.000000 4.395164 6 6 0 3.744250 0.000000 3.699991 7 6 0 3.771332 0.000000 2.312384 8 6 0 2.570976 -0.000000 1.613489 9 1 0 2.600568 -0.000000 0.532274 10 1 0 4.715532 0.000000 1.784924 11 35 0 5.392283 0.000000 4.672059 12 1 0 2.535813 -0.000000 5.476832 13 1 0 0.401211 -0.000000 4.206021 14 8 0 -1.010558 -0.000000 2.197445 15 1 0 -1.022377 -0.000000 -0.275245 16 1 0 0.521981 0.882200 -0.339259 17 1 0 0.521981 -0.882200 -0.339259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514244 0.000000 3 C 2.599456 1.497940 0.000000 4 C 3.867125 2.491807 1.397536 0.000000 5 C 5.020592 3.777399 2.421475 1.385971 0.000000 6 C 5.214674 4.279681 2.782269 2.394635 1.390154 7 C 4.383083 3.812518 2.424772 2.784074 2.419333 8 C 2.994265 2.539786 1.397987 2.405519 2.781843 9 H 2.630859 2.771176 2.157803 3.392662 3.863359 10 H 5.009924 4.688862 3.406263 3.865597 3.397730 11 Br 7.087630 6.192936 4.695624 4.161170 2.865297 12 H 5.978111 4.639483 3.402989 2.148115 1.081678 13 H 4.167008 2.660559 2.138059 1.081699 2.147532 14 O 2.372450 1.215757 2.358990 2.790361 4.176033 15 H 1.087392 2.126113 3.490637 4.617058 5.874187 16 H 1.092932 2.160770 2.891857 4.203005 5.221785 17 H 1.092932 2.160770 2.891857 4.203005 5.221785 6 7 8 9 10 6 C 0.000000 7 C 1.387871 0.000000 8 C 2.393755 1.388996 0.000000 9 H 3.367854 2.130606 1.081620 0.000000 10 H 2.147294 1.081540 2.151397 2.458090 0.000000 11 Br 1.913356 2.862787 4.161085 4.993145 2.965391 12 H 2.148834 3.397093 3.863504 4.944983 4.287350 13 H 3.381121 3.865693 3.380696 4.281775 4.947230 14 O 4.986566 4.783271 3.628828 3.976560 5.740930 15 H 6.206709 5.447520 4.059495 3.711849 6.096548 16 H 5.241835 4.285764 2.964773 2.420407 4.782918 17 H 5.241835 4.285764 2.964773 2.420407 4.782918 11 12 13 14 15 11 Br 0.000000 12 H 2.967673 0.000000 13 H 5.012783 2.484248 0.000000 14 O 6.864407 4.830231 2.455091 0.000000 15 H 8.100845 6.763661 4.701951 2.472717 0.000000 16 H 7.043538 6.217774 4.631677 3.092219 1.779724 17 H 7.043538 6.217774 4.631677 3.092219 1.779724 16 17 16 H 0.000000 17 H 1.764400 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.097241 4.087660 -0.000000 2 6 0 -0.174592 3.265848 -0.000000 3 6 0 -0.081471 1.770806 -0.000000 4 6 0 -1.262906 1.024269 -0.000000 5 6 0 -1.229374 -0.361296 0.000000 6 6 0 -0.000000 -1.010270 0.000000 7 6 0 1.189036 -0.294462 -0.000000 8 6 0 1.141610 1.093724 -0.000000 9 1 0 2.072620 1.644290 -0.000000 10 1 0 2.138206 -0.812924 -0.000000 11 35 0 0.054516 -2.922848 0.000000 12 1 0 -2.147454 -0.933273 0.000000 13 1 0 -2.208122 1.550234 -0.000000 14 8 0 -1.259445 3.814628 -0.000000 15 1 0 0.827409 5.141041 -0.000000 16 1 0 1.703781 3.867813 0.882200 17 1 0 1.703781 3.867813 -0.882200 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7063372 0.3682740 0.3356866 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 261 symmetry adapted cartesian basis functions of A' symmetry. There are 99 symmetry adapted cartesian basis functions of A" symmetry. There are 239 symmetry adapted basis functions of A' symmetry. There are 99 symmetry adapted basis functions of A" symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 686.0625487388 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.60D-06 NBF= 239 99 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 239 99 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199215/Gau-1654064.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000056 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2958.55039234 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000489585 -0.000000000 0.000112890 2 6 -0.001448351 0.000000000 0.000715673 3 6 0.000823563 -0.000000000 -0.001477982 4 6 0.000550094 -0.000000000 0.000435491 5 6 -0.000161050 -0.000000000 0.001046042 6 6 -0.000513482 -0.000000000 -0.000621578 7 6 0.001065645 -0.000000000 0.000091622 8 6 -0.000767656 0.000000000 0.000401646 9 1 0.000181751 -0.000000000 -0.000408238 10 1 -0.000087530 -0.000000000 -0.000156288 11 35 -0.000034031 -0.000000000 -0.000010739 12 1 -0.000064397 -0.000000000 0.000014530 13 1 -0.000484075 -0.000000000 0.000089930 14 8 0.000179904 -0.000000000 0.000533811 15 1 -0.000073340 -0.000000000 -0.000228231 16 1 0.000171685 -0.000052578 -0.000269290 17 1 0.000171685 0.000052578 -0.000269290 ------------------------------------------------------------------- Cartesian Forces: Max 0.001477982 RMS 0.000463283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001201417 RMS 0.000299949 Search for a local minimum. Step number 3 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.97D-04 DEPred=-2.74D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.73D-02 DXNew= 8.4853D-01 1.4176D-01 Trust test= 1.08D+00 RLast= 4.73D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01284 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.06949 0.07212 0.14618 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16024 Eigenvalues --- 0.16063 0.17872 0.21051 0.22070 0.24040 Eigenvalues --- 0.24409 0.25000 0.25037 0.26657 0.28597 Eigenvalues --- 0.30028 0.34725 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34838 0.34903 0.38260 0.38701 Eigenvalues --- 0.41492 0.41790 0.41806 0.45618 0.72367 RFO step: Lambda=-2.76982963D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.09405. Iteration 1 RMS(Cart)= 0.00229364 RMS(Int)= 0.00000398 Iteration 2 RMS(Cart)= 0.00000728 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 ClnCor: largest displacement from symmetrization is 8.19D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86151 0.00065 0.00040 0.00208 0.00248 2.86399 R2 2.05487 0.00014 0.00006 0.00039 0.00045 2.05532 R3 2.06534 0.00014 0.00012 0.00038 0.00050 2.06584 R4 2.06534 0.00014 0.00012 0.00038 0.00050 2.06584 R5 2.83070 0.00016 0.00096 -0.00019 0.00078 2.83147 R6 2.29745 0.00012 -0.00112 0.00041 -0.00072 2.29673 R7 2.64096 0.00078 0.00080 0.00140 0.00220 2.64316 R8 2.64181 -0.00020 0.00022 -0.00085 -0.00063 2.64118 R9 2.61911 -0.00005 0.00018 -0.00047 -0.00029 2.61882 R10 2.04411 0.00047 0.00002 0.00140 0.00142 2.04553 R11 2.62701 0.00042 -0.00002 0.00091 0.00089 2.62790 R12 2.04408 0.00001 -0.00001 -0.00000 -0.00001 2.04406 R13 2.62270 0.00019 0.00001 0.00027 0.00028 2.62298 R14 3.61572 -0.00003 0.00184 -0.00118 0.00066 3.61638 R15 2.62482 0.00041 0.00033 0.00066 0.00099 2.62581 R16 2.04381 -0.00000 -0.00005 -0.00003 -0.00008 2.04373 R17 2.04397 0.00041 0.00015 0.00116 0.00131 2.04527 A1 1.89370 0.00024 0.00033 0.00190 0.00222 1.89592 A2 1.93580 0.00021 0.00093 0.00081 0.00173 1.93753 A3 1.93580 0.00021 0.00093 0.00081 0.00173 1.93753 A4 1.90983 -0.00016 -0.00037 -0.00038 -0.00075 1.90908 A5 1.90983 -0.00016 -0.00037 -0.00038 -0.00075 1.90908 A6 1.87874 -0.00037 -0.00146 -0.00281 -0.00427 1.87447 A7 2.08226 -0.00114 -0.00101 -0.00447 -0.00548 2.07678 A8 2.09960 0.00120 -0.00021 0.00537 0.00516 2.10476 A9 2.10132 -0.00006 0.00123 -0.00090 0.00032 2.10165 A10 2.07213 -0.00062 0.00001 -0.00278 -0.00277 2.06936 A11 2.13860 0.00047 0.00118 0.00158 0.00275 2.14135 A12 2.07246 0.00015 -0.00119 0.00120 0.00001 2.07247 A13 2.11014 0.00015 0.00085 0.00042 0.00127 2.11141 A14 2.07027 -0.00023 -0.00104 -0.00102 -0.00206 2.06821 A15 2.10277 0.00008 0.00019 0.00060 0.00078 2.10356 A16 2.08070 -0.00056 -0.00039 -0.00246 -0.00285 2.07786 A17 2.10377 0.00021 0.00036 0.00070 0.00106 2.10483 A18 2.09871 0.00035 0.00003 0.00176 0.00179 2.10050 A19 2.11399 0.00060 0.00021 0.00273 0.00294 2.11693 A20 2.08500 -0.00032 -0.00013 -0.00142 -0.00155 2.08346 A21 2.08419 -0.00028 -0.00008 -0.00131 -0.00139 2.08280 A22 2.07854 -0.00027 -0.00020 -0.00120 -0.00140 2.07714 A23 2.09976 0.00032 0.00007 0.00185 0.00192 2.10168 A24 2.10489 -0.00005 0.00013 -0.00065 -0.00052 2.10437 A25 2.11054 -0.00007 0.00071 -0.00069 0.00002 2.11056 A26 2.10195 0.00021 -0.00010 0.00146 0.00136 2.10331 A27 2.07069 -0.00014 -0.00061 -0.00077 -0.00138 2.06931 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 -1.04338 0.00009 0.00031 0.00124 0.00155 -1.04184 D4 2.09821 0.00009 0.00031 0.00124 0.00155 2.09976 D5 1.04338 -0.00009 -0.00031 -0.00124 -0.00155 1.04184 D6 -2.09821 -0.00009 -0.00031 -0.00124 -0.00155 -2.09976 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D23 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D28 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001201 0.000450 NO RMS Force 0.000300 0.000300 YES Maximum Displacement 0.010450 0.001800 NO RMS Displacement 0.002296 0.001200 NO Predicted change in Energy=-1.601478D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013875 0.000000 0.058662 2 6 0 0.028790 0.000000 1.574145 3 6 0 1.346479 0.000000 2.287414 4 6 0 1.349867 0.000000 3.686109 5 6 0 2.539779 0.000000 4.396462 6 6 0 3.742743 -0.000000 3.698810 7 6 0 3.771316 -0.000000 2.311085 8 6 0 2.570278 -0.000000 1.612319 9 1 0 2.601028 -0.000000 0.530444 10 1 0 4.715031 -0.000000 1.782846 11 35 0 5.391387 -0.000000 4.670532 12 1 0 2.535278 0.000000 5.478124 13 1 0 0.399845 0.000000 4.204912 14 8 0 -1.011267 0.000000 2.202975 15 1 0 -1.020143 0.000000 -0.278596 16 1 0 0.524976 0.881034 -0.338371 17 1 0 0.524976 -0.881034 -0.338371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515556 0.000000 3 C 2.596761 1.498351 0.000000 4 C 3.865650 2.491112 1.398700 0.000000 5 C 5.019631 3.777636 2.423231 1.385817 0.000000 6 C 5.211058 4.278743 2.781028 2.392910 1.390626 7 C 4.380841 3.814391 2.424952 2.784620 2.421875 8 C 2.991495 2.541775 1.397654 2.406244 2.784310 9 H 2.629817 2.775918 2.158897 3.394647 3.866503 10 H 5.007362 4.690886 3.406131 3.866101 3.400398 11 Br 7.084277 6.192339 4.694735 4.159684 2.864749 12 H 5.977294 4.639346 3.404978 2.148608 1.081672 13 H 4.164176 2.656805 2.138438 1.082450 2.148490 14 O 2.376761 1.215378 2.359257 2.788305 4.173884 15 H 1.087628 2.129063 3.490746 4.619073 5.876156 16 H 1.093197 2.163363 2.888916 4.201560 5.220564 17 H 1.093197 2.163363 2.888916 4.201560 5.220564 6 7 8 9 10 6 C 0.000000 7 C 1.388019 0.000000 8 C 2.393349 1.389520 0.000000 9 H 3.367797 2.130788 1.082312 0.000000 10 H 2.148549 1.081497 2.151521 2.457137 0.000000 11 Br 1.913706 2.862101 4.160688 4.992638 2.965837 12 H 2.150332 3.399694 3.865964 4.948117 4.290268 13 H 3.380992 3.866962 3.381171 4.283331 4.948458 14 O 4.983787 4.783804 3.629923 3.980707 5.741689 15 H 6.205227 5.446515 4.057916 3.710447 6.094404 16 H 5.237277 4.281888 2.960519 2.416827 4.778320 17 H 5.237277 4.281888 2.960519 2.416827 4.778320 11 12 13 14 15 11 Br 0.000000 12 H 2.968090 0.000000 13 H 5.013212 2.486191 0.000000 14 O 6.861692 4.827482 2.449284 0.000000 15 H 8.099481 6.766154 4.703000 2.481587 0.000000 16 H 7.038984 6.216844 4.629611 3.097531 1.779658 17 H 7.038984 6.216844 4.629611 3.097531 1.779658 16 17 16 H 0.000000 17 H 1.762067 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.098553 4.085039 -0.000000 2 6 0 -0.176745 3.266182 -0.000000 3 6 0 -0.079701 1.770977 -0.000000 4 6 0 -1.262242 1.024010 0.000000 5 6 0 -1.230705 -0.361448 0.000000 6 6 0 0.000000 -1.008909 0.000000 7 6 0 1.190254 -0.294842 -0.000000 8 6 0 1.142988 1.093874 -0.000000 9 1 0 2.075422 1.643387 -0.000000 10 1 0 2.139590 -0.812911 -0.000000 11 35 0 0.054265 -2.921846 0.000000 12 1 0 -2.148995 -0.933076 0.000000 13 1 0 -2.206943 1.552440 0.000000 14 8 0 -1.262509 3.812315 0.000000 15 1 0 0.834035 5.140011 -0.000000 16 1 0 1.706643 3.863485 0.881034 17 1 0 1.706643 3.863485 -0.881034 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6982933 0.3685612 0.3358571 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 261 symmetry adapted cartesian basis functions of A' symmetry. There are 99 symmetry adapted cartesian basis functions of A" symmetry. There are 239 symmetry adapted basis functions of A' symmetry. There are 99 symmetry adapted basis functions of A" symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 686.0530590272 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.61D-06 NBF= 239 99 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 239 99 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199215/Gau-1654064.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000021 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2958.55040810 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076519 0.000000000 0.000061928 2 6 -0.000009582 0.000000000 -0.000185710 3 6 0.000506963 -0.000000000 -0.000089628 4 6 -0.000040355 -0.000000000 0.000083627 5 6 -0.000080272 -0.000000000 0.000058530 6 6 0.000030350 0.000000000 -0.000267231 7 6 0.000175961 -0.000000000 0.000339318 8 6 -0.000382528 0.000000000 -0.000081150 9 1 0.000037853 -0.000000000 0.000057337 10 1 -0.000032253 -0.000000000 0.000005875 11 35 0.000032368 0.000000000 0.000021255 12 1 0.000028923 0.000000000 -0.000046887 13 1 0.000000686 -0.000000000 -0.000063031 14 8 -0.000100039 0.000000000 -0.000036847 15 1 -0.000016784 -0.000000000 -0.000093075 16 1 -0.000037385 0.000028101 0.000117844 17 1 -0.000037385 -0.000028101 0.000117844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000506963 RMS 0.000122548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000252333 RMS 0.000074284 Search for a local minimum. Step number 4 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.58D-05 DEPred=-1.60D-05 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-02 DXNew= 8.4853D-01 3.9425D-02 Trust test= 9.84D-01 RLast= 1.31D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01284 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.06838 0.07183 0.14048 Eigenvalues --- 0.16000 0.16000 0.16000 0.16016 0.16046 Eigenvalues --- 0.16657 0.17766 0.20369 0.22113 0.23725 Eigenvalues --- 0.24325 0.25000 0.25235 0.26486 0.29272 Eigenvalues --- 0.31124 0.34733 0.34813 0.34813 0.34813 Eigenvalues --- 0.34817 0.34835 0.35293 0.38258 0.38690 Eigenvalues --- 0.40855 0.41790 0.42428 0.46340 0.72017 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.63584479D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03803 -0.03803 Iteration 1 RMS(Cart)= 0.00059979 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 7.59D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86399 -0.00020 0.00009 -0.00068 -0.00058 2.86340 R2 2.05532 0.00004 0.00002 0.00013 0.00015 2.05547 R3 2.06584 -0.00004 0.00002 -0.00010 -0.00008 2.06576 R4 2.06584 -0.00004 0.00002 -0.00010 -0.00008 2.06576 R5 2.83147 0.00025 0.00003 0.00088 0.00091 2.83238 R6 2.29673 0.00007 -0.00003 0.00006 0.00003 2.29676 R7 2.64316 0.00001 0.00008 0.00005 0.00013 2.64329 R8 2.64118 -0.00021 -0.00002 -0.00050 -0.00052 2.64066 R9 2.61882 -0.00001 -0.00001 -0.00004 -0.00005 2.61877 R10 2.04553 -0.00003 0.00005 -0.00008 -0.00002 2.04551 R11 2.62790 0.00005 0.00003 0.00011 0.00015 2.62805 R12 2.04406 -0.00005 -0.00000 -0.00013 -0.00014 2.04393 R13 2.62298 -0.00022 0.00001 -0.00053 -0.00052 2.62245 R14 3.61638 0.00004 0.00003 0.00024 0.00027 3.61665 R15 2.62581 0.00020 0.00004 0.00048 0.00052 2.62633 R16 2.04373 -0.00003 -0.00000 -0.00009 -0.00009 2.04364 R17 2.04527 -0.00006 0.00005 -0.00015 -0.00010 2.04517 A1 1.89592 0.00017 0.00008 0.00113 0.00122 1.89714 A2 1.93753 -0.00016 0.00007 -0.00096 -0.00090 1.93663 A3 1.93753 -0.00016 0.00007 -0.00096 -0.00090 1.93663 A4 1.90908 -0.00000 -0.00003 0.00004 0.00001 1.90909 A5 1.90908 -0.00000 -0.00003 0.00004 0.00001 1.90909 A6 1.87447 0.00014 -0.00016 0.00071 0.00054 1.87501 A7 2.07678 0.00003 -0.00021 0.00005 -0.00015 2.07662 A8 2.10476 -0.00011 0.00020 -0.00039 -0.00020 2.10456 A9 2.10165 0.00008 0.00001 0.00034 0.00035 2.10200 A10 2.06936 -0.00015 -0.00011 -0.00062 -0.00073 2.06863 A11 2.14135 0.00012 0.00010 0.00052 0.00062 2.14198 A12 2.07247 0.00003 0.00000 0.00010 0.00010 2.07258 A13 2.11141 -0.00000 0.00005 0.00001 0.00006 2.11147 A14 2.06821 -0.00005 -0.00008 -0.00038 -0.00045 2.06776 A15 2.10356 0.00006 0.00003 0.00036 0.00039 2.10395 A16 2.07786 -0.00002 -0.00011 -0.00009 -0.00020 2.07766 A17 2.10483 0.00004 0.00004 0.00022 0.00026 2.10509 A18 2.10050 -0.00002 0.00007 -0.00013 -0.00006 2.10043 A19 2.11693 -0.00000 0.00011 0.00002 0.00013 2.11706 A20 2.08346 -0.00000 -0.00006 -0.00003 -0.00009 2.08337 A21 2.08280 0.00001 -0.00005 0.00001 -0.00005 2.08276 A22 2.07714 0.00003 -0.00005 0.00010 0.00005 2.07719 A23 2.10168 -0.00000 0.00007 0.00002 0.00010 2.10177 A24 2.10437 -0.00002 -0.00002 -0.00013 -0.00015 2.10422 A25 2.11056 -0.00004 0.00000 -0.00015 -0.00015 2.11041 A26 2.10331 0.00006 0.00005 0.00034 0.00039 2.10371 A27 2.06931 -0.00002 -0.00005 -0.00019 -0.00024 2.06907 D1 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04184 0.00001 0.00006 0.00019 0.00025 -1.04159 D4 2.09976 0.00001 0.00006 0.00019 0.00025 2.10000 D5 1.04184 -0.00001 -0.00006 -0.00019 -0.00025 1.04159 D6 -2.09976 -0.00001 -0.00006 -0.00019 -0.00025 -2.10000 D7 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D10 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D20 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D25 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D29 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D33 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.002059 0.001800 NO RMS Displacement 0.000600 0.001200 YES Predicted change in Energy=-8.178911D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013119 0.000000 0.058898 2 6 0 0.028540 0.000000 1.574067 3 6 0 1.347002 0.000000 2.286917 4 6 0 1.350058 0.000000 3.685683 5 6 0 2.539735 0.000000 4.396376 6 6 0 3.742837 -0.000000 3.698804 7 6 0 3.771727 -0.000000 2.311363 8 6 0 2.570650 -0.000000 1.612119 9 1 0 2.601968 -0.000000 0.530313 10 1 0 4.715471 -0.000000 1.783277 11 35 0 5.391421 -0.000000 4.670907 12 1 0 2.535198 0.000000 5.477967 13 1 0 0.399688 0.000000 4.203823 14 8 0 -1.011442 0.000000 2.203049 15 1 0 -1.020675 0.000000 -0.279297 16 1 0 0.524470 0.881175 -0.337382 17 1 0 0.524470 -0.881175 -0.337382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515248 0.000000 3 C 2.596790 1.498832 0.000000 4 C 3.865356 2.491050 1.398769 0.000000 5 C 5.019712 3.777768 2.423310 1.385791 0.000000 6 C 5.211498 4.279078 2.780908 2.392815 1.390705 7 C 4.381865 3.815109 2.424849 2.784464 2.421794 8 C 2.992234 2.542394 1.397379 2.406140 2.784429 9 H 2.631421 2.777041 2.158842 3.394648 3.866564 10 H 5.008553 4.691598 3.405912 3.865896 3.400311 11 Br 7.084967 6.192811 4.694756 4.159721 2.864869 12 H 5.977223 4.639371 3.405085 2.148683 1.081600 13 H 4.162912 2.655818 2.138207 1.082438 2.148693 14 O 2.376365 1.215393 2.359935 2.788348 4.173913 15 H 1.087706 2.129744 3.491611 4.619680 5.876942 16 H 1.093155 2.162418 2.887902 4.200371 5.219793 17 H 1.093155 2.162418 2.887902 4.200371 5.219793 6 7 8 9 10 6 C 0.000000 7 C 1.387742 0.000000 8 C 2.393382 1.389794 0.000000 9 H 3.367628 2.130839 1.082259 0.000000 10 H 2.148316 1.081447 2.151640 2.456992 0.000000 11 Br 1.913848 2.861967 4.160881 4.992551 2.965690 12 H 2.150305 3.399468 3.866010 4.948104 4.290026 13 H 3.381078 3.866789 3.380829 4.283073 4.948235 14 O 4.984020 4.784395 3.630507 3.981806 5.742277 15 H 6.206153 5.447810 4.058949 3.712009 6.095702 16 H 5.236903 4.282172 2.960385 2.417719 4.778928 17 H 5.236903 4.282172 2.960385 2.417719 4.778928 11 12 13 14 15 11 Br 0.000000 12 H 2.968056 0.000000 13 H 5.013538 2.486734 0.000000 14 O 6.861995 4.827395 2.448343 0.000000 15 H 8.100586 6.766854 4.702743 2.482363 0.000000 16 H 7.038937 6.215930 4.627589 3.096657 1.779695 17 H 7.038937 6.215930 4.627589 3.096657 1.779695 16 17 16 H 0.000000 17 H 1.762350 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.098509 4.085496 0.000000 2 6 0 -0.176352 3.266530 0.000000 3 6 0 -0.078723 1.770881 0.000000 4 6 0 -1.261589 1.024301 0.000000 5 6 0 -1.230632 -0.361145 -0.000000 6 6 0 -0.000000 -1.008912 -0.000000 7 6 0 1.190269 -0.295408 0.000000 8 6 0 1.143553 1.093601 0.000000 9 1 0 2.076298 1.642484 0.000000 10 1 0 2.139428 -0.813697 0.000000 11 35 0 0.053681 -2.922007 -0.000000 12 1 0 -2.148950 -0.932592 -0.000000 13 1 0 -2.205850 1.553491 0.000000 14 8 0 -1.262140 3.812649 0.000000 15 1 0 0.835030 5.140808 0.000000 16 1 0 1.706068 3.863255 0.881175 17 1 0 1.706068 3.863255 -0.881175 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6990213 0.3685124 0.3358228 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 261 symmetry adapted cartesian basis functions of A' symmetry. There are 99 symmetry adapted cartesian basis functions of A" symmetry. There are 239 symmetry adapted basis functions of A' symmetry. There are 99 symmetry adapted basis functions of A" symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 686.0371196155 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.61D-06 NBF= 239 99 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 239 99 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199215/Gau-1654064.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000077 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2958.55040905 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001931 0.000000000 -0.000001795 2 6 -0.000026691 -0.000000000 -0.000112629 3 6 0.000135640 0.000000000 0.000001733 4 6 -0.000024859 0.000000000 0.000066829 5 6 -0.000076026 -0.000000000 -0.000025728 6 6 0.000049146 -0.000000000 -0.000074356 7 6 0.000018527 -0.000000000 0.000108498 8 6 -0.000129584 0.000000000 -0.000057741 9 1 0.000014636 -0.000000000 0.000015208 10 1 -0.000004638 -0.000000000 -0.000011257 11 35 0.000003031 0.000000000 0.000008748 12 1 0.000012493 -0.000000000 -0.000001212 13 1 0.000011862 0.000000000 -0.000019634 14 8 0.000014642 0.000000000 0.000046441 15 1 0.000021634 -0.000000000 0.000002917 16 1 -0.000008941 0.000015168 0.000026989 17 1 -0.000008941 -0.000015168 0.000026989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135640 RMS 0.000041963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076213 RMS 0.000021604 Search for a local minimum. Step number 5 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.53D-07 DEPred=-8.18D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 2.77D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01284 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.06909 0.07179 0.12857 Eigenvalues --- 0.15290 0.16000 0.16000 0.16010 0.16048 Eigenvalues --- 0.16163 0.17720 0.20866 0.22096 0.22867 Eigenvalues --- 0.24345 0.24907 0.25041 0.26504 0.29004 Eigenvalues --- 0.32511 0.34768 0.34809 0.34813 0.34813 Eigenvalues --- 0.34829 0.34989 0.35550 0.38199 0.38661 Eigenvalues --- 0.38887 0.41751 0.42801 0.46051 0.71962 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.71845049D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26198 -0.26463 0.00265 Iteration 1 RMS(Cart)= 0.00018093 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 3.82D-11 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86340 -0.00005 -0.00016 -0.00008 -0.00024 2.86317 R2 2.05547 -0.00002 0.00004 -0.00010 -0.00006 2.05541 R3 2.06576 -0.00000 -0.00002 0.00002 -0.00001 2.06576 R4 2.06576 -0.00000 -0.00002 0.00002 -0.00001 2.06576 R5 2.83238 0.00001 0.00024 -0.00008 0.00016 2.83254 R6 2.29676 0.00001 0.00001 0.00000 0.00001 2.29677 R7 2.64329 0.00001 0.00003 0.00004 0.00007 2.64336 R8 2.64066 -0.00008 -0.00013 -0.00011 -0.00024 2.64042 R9 2.61877 -0.00004 -0.00001 -0.00010 -0.00011 2.61866 R10 2.04551 -0.00002 -0.00001 -0.00005 -0.00006 2.04545 R11 2.62805 0.00004 0.00004 0.00010 0.00013 2.62818 R12 2.04393 -0.00000 -0.00004 0.00002 -0.00001 2.04392 R13 2.62245 -0.00005 -0.00014 -0.00004 -0.00018 2.62227 R14 3.61665 0.00001 0.00007 0.00004 0.00011 3.61676 R15 2.62633 0.00005 0.00013 0.00006 0.00019 2.62652 R16 2.04364 0.00000 -0.00002 0.00002 -0.00000 2.04364 R17 2.04517 -0.00001 -0.00003 -0.00002 -0.00005 2.04513 A1 1.89714 0.00002 0.00031 -0.00010 0.00021 1.89735 A2 1.93663 -0.00003 -0.00024 -0.00005 -0.00028 1.93635 A3 1.93663 -0.00003 -0.00024 -0.00005 -0.00028 1.93635 A4 1.90909 0.00001 0.00001 0.00002 0.00003 1.90912 A5 1.90909 0.00001 0.00001 0.00002 0.00003 1.90912 A6 1.87501 0.00004 0.00015 0.00015 0.00031 1.87532 A7 2.07662 -0.00000 -0.00003 -0.00003 -0.00006 2.07656 A8 2.10456 0.00005 -0.00007 0.00033 0.00027 2.10483 A9 2.10200 -0.00005 0.00009 -0.00030 -0.00021 2.10179 A10 2.06863 -0.00004 -0.00018 -0.00006 -0.00024 2.06839 A11 2.14198 -0.00000 0.00016 -0.00011 0.00005 2.14202 A12 2.07258 0.00004 0.00003 0.00017 0.00019 2.07277 A13 2.11147 -0.00002 0.00001 -0.00012 -0.00010 2.11137 A14 2.06776 0.00000 -0.00011 0.00003 -0.00008 2.06768 A15 2.10395 0.00002 0.00010 0.00009 0.00019 2.10414 A16 2.07766 0.00001 -0.00004 0.00006 0.00001 2.07767 A17 2.10509 0.00001 0.00007 0.00003 0.00010 2.10519 A18 2.10043 -0.00002 -0.00002 -0.00009 -0.00011 2.10032 A19 2.11706 -0.00001 0.00003 -0.00004 -0.00002 2.11704 A20 2.08337 -0.00001 -0.00002 -0.00003 -0.00005 2.08332 A21 2.08276 0.00002 -0.00001 0.00008 0.00007 2.08283 A22 2.07719 0.00001 0.00002 0.00006 0.00007 2.07726 A23 2.10177 0.00001 0.00002 0.00005 0.00007 2.10184 A24 2.10422 -0.00002 -0.00004 -0.00010 -0.00014 2.10408 A25 2.11041 -0.00003 -0.00004 -0.00012 -0.00016 2.11026 A26 2.10371 0.00003 0.00010 0.00013 0.00023 2.10393 A27 2.06907 -0.00000 -0.00006 -0.00001 -0.00007 2.06900 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04159 -0.00000 0.00006 -0.00007 -0.00001 -1.04159 D4 2.10000 -0.00000 0.00006 -0.00007 -0.00001 2.10000 D5 1.04159 0.00000 -0.00006 0.00007 0.00001 1.04159 D6 -2.10000 0.00000 -0.00006 0.00007 0.00001 -2.10000 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000667 0.001800 YES RMS Displacement 0.000181 0.001200 YES Predicted change in Energy=-8.592326D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5152 -DE/DX = -0.0001 ! ! R2 R(1,15) 1.0877 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0932 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4988 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2154 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3988 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3974 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.3858 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0824 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3907 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0816 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3877 -DE/DX = -0.0001 ! ! R14 R(6,11) 1.9138 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3898 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0814 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0823 -DE/DX = 0.0 ! ! A1 A(2,1,15) 108.6981 -DE/DX = 0.0 ! ! A2 A(2,1,16) 110.9609 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.9609 -DE/DX = 0.0 ! ! A4 A(15,1,16) 109.3827 -DE/DX = 0.0 ! ! A5 A(15,1,17) 109.3827 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.4302 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.9818 -DE/DX = 0.0 ! ! A8 A(1,2,14) 120.5825 -DE/DX = 0.0001 ! ! A9 A(3,2,14) 120.4357 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 118.5239 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.7262 -DE/DX = 0.0 ! ! A12 A(4,3,8) 118.75 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.9786 -DE/DX = 0.0 ! ! A14 A(3,4,13) 118.4739 -DE/DX = 0.0 ! ! A15 A(5,4,13) 120.5475 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.041 -DE/DX = 0.0 ! ! A17 A(4,5,12) 120.613 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.346 -DE/DX = 0.0 ! ! A19 A(5,6,7) 121.2985 -DE/DX = 0.0 ! ! A20 A(5,6,11) 119.3682 -DE/DX = 0.0 ! ! A21 A(7,6,11) 119.3332 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.0142 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.4227 -DE/DX = 0.0 ! ! A24 A(8,7,10) 120.563 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.9177 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.5334 -DE/DX = 0.0 ! ! A27 A(7,8,9) 118.5489 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 0.0 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -59.6786 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 120.3214 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 59.6786 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -120.3214 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(14,2,3,8) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(8,3,4,13) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D29 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013119 0.000000 0.058898 2 6 0 0.028540 0.000000 1.574067 3 6 0 1.347002 0.000000 2.286917 4 6 0 1.350058 0.000000 3.685683 5 6 0 2.539735 0.000000 4.396376 6 6 0 3.742837 -0.000000 3.698804 7 6 0 3.771727 -0.000000 2.311363 8 6 0 2.570650 -0.000000 1.612119 9 1 0 2.601968 -0.000000 0.530313 10 1 0 4.715471 -0.000000 1.783277 11 35 0 5.391421 -0.000000 4.670907 12 1 0 2.535198 0.000000 5.477967 13 1 0 0.399688 0.000000 4.203823 14 8 0 -1.011442 0.000000 2.203049 15 1 0 -1.020675 0.000000 -0.279297 16 1 0 0.524470 0.881175 -0.337382 17 1 0 0.524470 -0.881175 -0.337382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515248 0.000000 3 C 2.596790 1.498832 0.000000 4 C 3.865356 2.491050 1.398769 0.000000 5 C 5.019712 3.777768 2.423310 1.385791 0.000000 6 C 5.211498 4.279078 2.780908 2.392815 1.390705 7 C 4.381865 3.815109 2.424849 2.784464 2.421794 8 C 2.992234 2.542394 1.397379 2.406140 2.784429 9 H 2.631421 2.777041 2.158842 3.394648 3.866564 10 H 5.008553 4.691598 3.405912 3.865896 3.400311 11 Br 7.084967 6.192811 4.694756 4.159721 2.864869 12 H 5.977223 4.639371 3.405085 2.148683 1.081600 13 H 4.162912 2.655818 2.138207 1.082438 2.148693 14 O 2.376365 1.215393 2.359935 2.788348 4.173913 15 H 1.087706 2.129744 3.491611 4.619680 5.876942 16 H 1.093155 2.162418 2.887902 4.200371 5.219793 17 H 1.093155 2.162418 2.887902 4.200371 5.219793 6 7 8 9 10 6 C 0.000000 7 C 1.387742 0.000000 8 C 2.393382 1.389794 0.000000 9 H 3.367628 2.130839 1.082259 0.000000 10 H 2.148316 1.081447 2.151640 2.456992 0.000000 11 Br 1.913848 2.861967 4.160881 4.992551 2.965690 12 H 2.150305 3.399468 3.866010 4.948104 4.290026 13 H 3.381078 3.866789 3.380829 4.283073 4.948235 14 O 4.984020 4.784395 3.630507 3.981806 5.742277 15 H 6.206153 5.447810 4.058949 3.712009 6.095702 16 H 5.236903 4.282172 2.960385 2.417719 4.778928 17 H 5.236903 4.282172 2.960385 2.417719 4.778928 11 12 13 14 15 11 Br 0.000000 12 H 2.968056 0.000000 13 H 5.013538 2.486734 0.000000 14 O 6.861995 4.827395 2.448343 0.000000 15 H 8.100586 6.766854 4.702743 2.482363 0.000000 16 H 7.038937 6.215930 4.627589 3.096657 1.779695 17 H 7.038937 6.215930 4.627589 3.096657 1.779695 16 17 16 H 0.000000 17 H 1.762350 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.098509 4.085496 0.000000 2 6 0 -0.176352 3.266530 0.000000 3 6 0 -0.078723 1.770881 0.000000 4 6 0 -1.261589 1.024301 0.000000 5 6 0 -1.230632 -0.361145 0.000000 6 6 0 -0.000000 -1.008912 -0.000000 7 6 0 1.190269 -0.295408 -0.000000 8 6 0 1.143553 1.093601 0.000000 9 1 0 2.076298 1.642484 -0.000000 10 1 0 2.139428 -0.813697 -0.000000 11 35 0 0.053681 -2.922007 -0.000000 12 1 0 -2.148950 -0.932592 0.000000 13 1 0 -2.205850 1.553491 0.000000 14 8 0 -1.262140 3.812649 0.000000 15 1 0 0.835030 5.140808 0.000000 16 1 0 1.706068 3.863255 0.881175 17 1 0 1.706068 3.863255 -0.881175 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6990213 0.3685124 0.3358228 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.83065 -62.48486 -56.30471 -56.30083 -56.30067 Alpha occ. eigenvalues -- -19.12127 -10.27380 -10.25228 -10.20709 -10.20426 Alpha occ. eigenvalues -- -10.20289 -10.20251 -10.19976 -10.18358 -8.70333 Alpha occ. eigenvalues -- -6.53441 -6.52197 -6.52151 -2.64479 -2.64118 Alpha occ. eigenvalues -- -2.64089 -2.63094 -2.63092 -1.05591 -0.89881 Alpha occ. eigenvalues -- -0.82889 -0.78279 -0.77059 -0.73863 -0.64184 Alpha occ. eigenvalues -- -0.63605 -0.57669 -0.51819 -0.49703 -0.47656 Alpha occ. eigenvalues -- -0.46447 -0.45981 -0.45434 -0.43667 -0.41035 Alpha occ. eigenvalues -- -0.40635 -0.38065 -0.37764 -0.37567 -0.32908 Alpha occ. eigenvalues -- -0.30517 -0.28624 -0.26817 -0.26459 Alpha virt. eigenvalues -- -0.07921 -0.04108 -0.02678 -0.00649 0.00705 Alpha virt. eigenvalues -- 0.00850 0.01927 0.03481 0.03562 0.03808 Alpha virt. eigenvalues -- 0.04528 0.05402 0.05795 0.06524 0.07296 Alpha virt. eigenvalues -- 0.07585 0.08290 0.08633 0.09406 0.10911 Alpha virt. eigenvalues -- 0.11025 0.11336 0.12976 0.13074 0.13317 Alpha virt. eigenvalues -- 0.13915 0.14164 0.15081 0.15496 0.15714 Alpha virt. eigenvalues -- 0.16972 0.17955 0.18261 0.18290 0.19139 Alpha virt. eigenvalues -- 0.19900 0.19964 0.20536 0.21095 0.21880 Alpha virt. eigenvalues -- 0.22584 0.23009 0.23281 0.24171 0.24238 Alpha virt. eigenvalues -- 0.26040 0.26681 0.27075 0.27869 0.28513 Alpha virt. eigenvalues -- 0.29526 0.29545 0.31351 0.31963 0.32654 Alpha virt. eigenvalues -- 0.32799 0.35014 0.35327 0.37328 0.38351 Alpha virt. eigenvalues -- 0.39631 0.40765 0.41300 0.41670 0.43811 Alpha virt. eigenvalues -- 0.45390 0.45799 0.47904 0.48337 0.49996 Alpha virt. eigenvalues -- 0.50161 0.51504 0.51554 0.53258 0.53280 Alpha virt. eigenvalues -- 0.54394 0.54424 0.56569 0.57124 0.58512 Alpha virt. eigenvalues -- 0.59205 0.60416 0.60895 0.61310 0.62025 Alpha virt. eigenvalues -- 0.62451 0.64228 0.64976 0.66624 0.67726 Alpha virt. eigenvalues -- 0.67903 0.68526 0.69300 0.70767 0.71775 Alpha virt. eigenvalues -- 0.74341 0.74825 0.75418 0.77072 0.77269 Alpha virt. eigenvalues -- 0.78074 0.79718 0.81174 0.81291 0.83223 Alpha virt. eigenvalues -- 0.84010 0.84265 0.85093 0.88988 0.89330 Alpha virt. eigenvalues -- 0.89842 0.96477 0.97914 0.98474 0.99994 Alpha virt. eigenvalues -- 1.02221 1.04141 1.05411 1.09046 1.10479 Alpha virt. eigenvalues -- 1.11087 1.13594 1.14314 1.14689 1.14934 Alpha virt. eigenvalues -- 1.15918 1.19551 1.19982 1.23100 1.23744 Alpha virt. eigenvalues -- 1.26727 1.28561 1.28758 1.29282 1.30984 Alpha virt. eigenvalues -- 1.32171 1.32532 1.32618 1.34843 1.39528 Alpha virt. eigenvalues -- 1.43788 1.45204 1.48467 1.50414 1.51995 Alpha virt. eigenvalues -- 1.54662 1.58174 1.59861 1.63399 1.67713 Alpha virt. eigenvalues -- 1.69516 1.70602 1.71945 1.74819 1.75953 Alpha virt. eigenvalues -- 1.77703 1.81263 1.81516 1.84073 1.87421 Alpha virt. eigenvalues -- 1.87579 1.93185 1.95881 1.96201 1.97310 Alpha virt. eigenvalues -- 1.99866 2.00884 2.09532 2.10069 2.14315 Alpha virt. eigenvalues -- 2.18651 2.22142 2.23058 2.25658 2.26652 Alpha virt. eigenvalues -- 2.33177 2.34295 2.36777 2.36976 2.43596 Alpha virt. eigenvalues -- 2.48372 2.52334 2.56795 2.60674 2.62099 Alpha virt. eigenvalues -- 2.63938 2.64429 2.71192 2.73020 2.73818 Alpha virt. eigenvalues -- 2.76502 2.77468 2.78469 2.79187 2.82662 Alpha virt. eigenvalues -- 2.85640 2.88172 2.91814 2.94339 2.99137 Alpha virt. eigenvalues -- 3.04158 3.04591 3.07905 3.09462 3.10012 Alpha virt. eigenvalues -- 3.11850 3.16408 3.18403 3.19331 3.25539 Alpha virt. eigenvalues -- 3.26538 3.28928 3.30772 3.33108 3.33547 Alpha virt. eigenvalues -- 3.35329 3.36570 3.37722 3.41408 3.42166 Alpha virt. eigenvalues -- 3.45673 3.45948 3.46480 3.51931 3.53222 Alpha virt. eigenvalues -- 3.54332 3.55364 3.56815 3.57870 3.59760 Alpha virt. eigenvalues -- 3.60083 3.61877 3.63634 3.66145 3.67349 Alpha virt. eigenvalues -- 3.71818 3.75712 3.75886 3.80500 3.82564 Alpha virt. eigenvalues -- 3.87226 3.89381 3.91120 3.93845 3.97370 Alpha virt. eigenvalues -- 4.03509 4.07655 4.09646 4.14763 4.18686 Alpha virt. eigenvalues -- 4.29135 4.36524 4.48350 4.51310 4.64710 Alpha virt. eigenvalues -- 4.80437 4.86892 5.07331 5.26165 5.39105 Alpha virt. eigenvalues -- 6.04594 6.18322 6.23302 6.23415 6.39723 Alpha virt. eigenvalues -- 6.41674 6.80962 6.86957 6.97580 7.04621 Alpha virt. eigenvalues -- 7.24272 7.29143 7.55341 7.68772 7.85669 Alpha virt. eigenvalues -- 23.62453 23.92688 23.98440 23.99709 24.06152 Alpha virt. eigenvalues -- 24.10363 24.14241 24.17954 48.10631 50.04540 Alpha virt. eigenvalues -- 289.76123 289.89830 290.087691020.94605 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.616673 -0.329112 0.166687 -0.060385 -0.059248 0.031128 2 C -0.329112 7.082213 -1.683893 -0.691210 0.655478 -0.369026 3 C 0.166687 -1.683893 7.982809 0.153096 -0.279573 -0.630072 4 C -0.060385 -0.691210 0.153096 7.958627 -1.146756 0.376900 5 C -0.059248 0.655478 -0.279573 -1.146756 7.752295 -0.141997 6 C 0.031128 -0.369026 -0.630072 0.376900 -0.141997 6.107817 7 C -0.115308 0.905409 -0.147333 -0.794876 0.078653 -0.496167 8 C 0.072727 -0.174202 -0.189280 -0.590375 -0.797730 0.755569 9 H -0.015749 0.020073 -0.097716 0.015251 0.000306 0.024752 10 H 0.002137 -0.009201 0.035035 0.005482 -0.013334 -0.085327 11 Br 0.000546 -0.002224 0.049115 0.031205 0.114265 -0.226709 12 H 0.000282 -0.003215 0.027937 -0.031564 0.448522 -0.093150 13 H 0.005171 -0.002885 -0.083010 0.468928 -0.079497 0.030804 14 O -0.009364 0.265229 -0.114131 0.169974 0.022482 0.007746 15 H 0.434226 -0.038637 -0.010409 -0.001659 0.002116 -0.000769 16 H 0.387163 -0.019792 -0.008284 0.009417 0.000529 -0.001068 17 H 0.387163 -0.019792 -0.008284 0.009417 0.000529 -0.001068 7 8 9 10 11 12 1 C -0.115308 0.072727 -0.015749 0.002137 0.000546 0.000282 2 C 0.905409 -0.174202 0.020073 -0.009201 -0.002224 -0.003215 3 C -0.147333 -0.189280 -0.097716 0.035035 0.049115 0.027937 4 C -0.794876 -0.590375 0.015251 0.005482 0.031205 -0.031564 5 C 0.078653 -0.797730 0.000306 -0.013334 0.114265 0.448522 6 C -0.496167 0.755569 0.024752 -0.085327 -0.226709 -0.093150 7 C 8.672318 -2.017433 -0.012146 0.407473 0.125609 -0.001936 8 C -2.017433 9.512104 0.393079 -0.003490 0.038847 -0.008061 9 H -0.012146 0.393079 0.577283 -0.005345 -0.000364 0.000087 10 H 0.407473 -0.003490 -0.005345 0.554291 -0.004776 0.000015 11 Br 0.125609 0.038847 -0.000364 -0.004776 34.928044 -0.005213 12 H -0.001936 -0.008061 0.000087 0.000015 -0.005213 0.551790 13 H -0.003069 0.002897 -0.000362 0.000055 -0.000406 -0.005122 14 O -0.009168 -0.169068 0.000345 0.000033 0.000107 0.000300 15 H 0.001105 -0.005835 0.000090 -0.000001 -0.000005 -0.000000 16 H 0.013258 -0.016092 -0.000649 -0.000008 -0.000003 -0.000001 17 H 0.013258 -0.016092 -0.000649 -0.000008 -0.000003 -0.000001 13 14 15 16 17 1 C 0.005171 -0.009364 0.434226 0.387163 0.387163 2 C -0.002885 0.265229 -0.038637 -0.019792 -0.019792 3 C -0.083010 -0.114131 -0.010409 -0.008284 -0.008284 4 C 0.468928 0.169974 -0.001659 0.009417 0.009417 5 C -0.079497 0.022482 0.002116 0.000529 0.000529 6 C 0.030804 0.007746 -0.000769 -0.001068 -0.001068 7 C -0.003069 -0.009168 0.001105 0.013258 0.013258 8 C 0.002897 -0.169068 -0.005835 -0.016092 -0.016092 9 H -0.000362 0.000345 0.000090 -0.000649 -0.000649 10 H 0.000055 0.000033 -0.000001 -0.000008 -0.000008 11 Br -0.000406 0.000107 -0.000005 -0.000003 -0.000003 12 H -0.005122 0.000300 -0.000000 -0.000001 -0.000001 13 H 0.524149 0.008335 -0.000022 0.000003 0.000003 14 O 0.008335 8.278445 0.003970 0.002361 0.002361 15 H -0.000022 0.003970 0.504776 -0.021153 -0.021153 16 H 0.000003 0.002361 -0.021153 0.548635 -0.034478 17 H 0.000003 0.002361 -0.021153 -0.034478 0.548635 Mulliken charges: 1 1 C -0.514736 2 C 0.414786 3 C 0.837306 4 C 0.118530 5 C -0.557039 6 C 0.710638 7 C -0.619650 8 C -0.787567 9 H 0.101712 10 H 0.116971 11 Br -0.048034 12 H 0.119330 13 H 0.134028 14 O -0.459957 15 H 0.153360 16 H 0.140161 17 H 0.140161 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.081054 2 C 0.414786 3 C 0.837306 4 C 0.252558 5 C -0.437709 6 C 0.710638 7 C -0.502679 8 C -0.685854 11 Br -0.048034 14 O -0.459957 Electronic spatial extent (au): = 2890.2334 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4183 Y= -0.3130 Z= -0.0000 Tot= 2.4385 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.5507 YY= -78.7665 ZZ= -73.1778 XY= 10.8253 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6143 YY= -5.6015 ZZ= -0.0128 XY= 10.8253 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5796 YYY= -113.2531 ZZZ= -0.0000 XYY= 42.5487 XXY= -34.8998 XXZ= 0.0000 XZZ= 0.0350 YZZ= -24.2352 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.2741 YYYY= -2916.1458 ZZZZ= -90.7977 XXXY= 8.1910 XXXZ= 0.0000 YYYX= 162.4507 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -589.6883 XXZZ= -95.2955 YYZZ= -489.3360 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.6288 N-N= 6.860371196155D+02 E-N=-8.419644146083D+03 KE= 2.954148254509D+03 Symmetry A' KE= 2.565567727591D+03 Symmetry A" KE= 3.885805269181D+02 B after Tr= 0.022197 -0.000000 0.023484 Rot= 1.000000 -0.000000 -0.000914 -0.000000 Ang= -0.10 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 H,8,B8,7,A7,6,D6,0 H,7,B9,6,A8,5,D7,0 Br,6,B10,5,A9,4,D8,0 H,5,B11,4,A10,3,D9,0 H,4,B12,3,A11,8,D10,0 O,2,B13,1,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.51524761 B2=1.49883193 B3=1.39876889 B4=1.38579126 B5=1.39070455 B6=1.38774226 B7=1.3897944 B8=1.08225934 B9=1.08144662 B10=1.91384772 B11=1.08159999 B12=1.08243821 B13=1.21539349 B14=1.08770624 B15=1.09315467 B16=1.09315467 A1=118.98182258 A2=118.52387773 A3=120.97857637 A4=119.04096043 A5=121.29854404 A6=119.01422444 A7=118.54885161 A8=120.42273175 A9=119.36822821 A10=120.61300332 A11=118.47393539 A12=120.58245015 A13=108.69810939 A14=110.96091227 A15=110.96091227 D1=180. D2=180. D3=0. D4=0. D5=0. D6=180. D7=180. D8=180. D9=180. D10=180. D11=180. D12=180. D13=-59.67863107 D14=59.67863107 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C8H7Br1O1\ESSELMAN\14-J an-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C8H7OBr 4'-bromoacetopheno ne\\0,1\C,0.0131186674,0.,0.0588975748\C,0.0285399904,0.,1.5740667105\ C,1.3470016716,0.,2.2869172907\C,1.3500579201,0.,3.6856828457\C,2.5397 353405,0.,4.3963762086\C,3.742836551,0.,3.6988042581\C,3.7717271086,0. ,2.3113627577\C,2.5706496723,0.,1.6121192696\H,2.6019682451,0.,0.53031 31722\H,4.7154708381,0.,1.7832770031\Br,5.391420568,0.,4.6709070459\H, 2.535197506,0.,5.477966676\H,0.3996876792,0.,4.203822678\O,-1.01144216 14,0.,2.2030487862\H,-1.0206748644,0.,-0.2792973352\H,0.5244699956,0.8 811748336,-0.337382471\H,0.5244699956,-0.8811748336,-0.337382471\\Vers ion=ES64L-G16RevC.01\State=1-A'\HF=-2958.550409\RMSD=9.321e-09\RMSF=4. 196e-05\Dipole=0.6103547,0.,-0.7401961\Quadrupole=-9.0556676,-0.009511 5,9.0651791,0.,-0.2614278,0.\PG=CS [SG(C8H5Br1O1),X(H2)]\\@ The archive entry for this job was punched. FLOATING POINT NUMBERS ARE LIKE SANDPILES: EVERY TIME THAT YOU MOVE ONE, YOU LOSE A LITTLE SAND AND YOU PICK UP A LITTLE DIRT. Job cpu time: 0 days 0 hours 27 minutes 26.6 seconds. Elapsed time: 0 days 0 hours 27 minutes 33.0 seconds. File lengths (MBytes): RWF= 74 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 14 07:08:04 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/199215/Gau-1654064.chk" ---------------------------- C8H7OBr 4'-bromoacetophenone ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0131186674,0.,0.0588975748 C,0,0.0285399904,0.,1.5740667105 C,0,1.3470016716,0.,2.2869172907 C,0,1.3500579201,0.,3.6856828457 C,0,2.5397353405,0.,4.3963762086 C,0,3.742836551,0.,3.6988042581 C,0,3.7717271086,0.,2.3113627577 C,0,2.5706496723,0.,1.6121192696 H,0,2.6019682451,0.,0.5303131722 H,0,4.7154708381,0.,1.7832770031 Br,0,5.391420568,0.,4.6709070459 H,0,2.535197506,0.,5.477966676 H,0,0.3996876792,0.,4.203822678 O,0,-1.0114421614,0.,2.2030487862 H,0,-1.0206748644,0.,-0.2792973352 H,0,0.5244699956,0.8811748336,-0.337382471 H,0,0.5244699956,-0.8811748336,-0.337382471 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5152 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.0877 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0932 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0932 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4988 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.2154 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3988 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.3974 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3858 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0824 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3907 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0816 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3877 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.9138 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3898 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0814 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0823 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 108.6981 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 110.9609 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 110.9609 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 109.3827 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 109.3827 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 107.4302 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.9818 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 120.5825 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 120.4357 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.5239 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 122.7262 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 118.75 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.9786 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 118.4739 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 120.5475 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.041 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 120.613 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.346 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 121.2985 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 119.3682 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 119.3332 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.0142 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 120.4227 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 120.563 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 120.9177 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 120.5334 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 118.5489 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) 0.0 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -59.6786 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,14) 120.3214 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) 59.6786 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,14) -120.3214 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(14,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(14,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D13 D(8,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,13) 180.0 calculate D2E/DX2 analytically ! ! D15 D(2,3,8,7) 180.0 calculate D2E/DX2 analytically ! ! D16 D(2,3,8,9) 0.0 calculate D2E/DX2 analytically ! ! D17 D(4,3,8,7) 0.0 calculate D2E/DX2 analytically ! ! D18 D(4,3,8,9) 180.0 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,12) 180.0 calculate D2E/DX2 analytically ! ! D21 D(13,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D22 D(13,4,5,12) 0.0 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,11) 180.0 calculate D2E/DX2 analytically ! ! D25 D(12,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D26 D(12,5,6,11) 0.0 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,10) 180.0 calculate D2E/DX2 analytically ! ! D29 D(11,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D30 D(11,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,3) 0.0 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D33 D(10,7,8,3) 180.0 calculate D2E/DX2 analytically ! ! D34 D(10,7,8,9) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013119 0.000000 0.058898 2 6 0 0.028540 0.000000 1.574067 3 6 0 1.347002 0.000000 2.286917 4 6 0 1.350058 0.000000 3.685683 5 6 0 2.539735 0.000000 4.396376 6 6 0 3.742837 -0.000000 3.698804 7 6 0 3.771727 -0.000000 2.311363 8 6 0 2.570650 -0.000000 1.612119 9 1 0 2.601968 -0.000000 0.530313 10 1 0 4.715471 -0.000000 1.783277 11 35 0 5.391421 -0.000000 4.670907 12 1 0 2.535198 0.000000 5.477967 13 1 0 0.399688 0.000000 4.203823 14 8 0 -1.011442 0.000000 2.203049 15 1 0 -1.020675 0.000000 -0.279297 16 1 0 0.524470 0.881175 -0.337382 17 1 0 0.524470 -0.881175 -0.337382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515248 0.000000 3 C 2.596790 1.498832 0.000000 4 C 3.865356 2.491050 1.398769 0.000000 5 C 5.019712 3.777768 2.423310 1.385791 0.000000 6 C 5.211498 4.279078 2.780908 2.392815 1.390705 7 C 4.381865 3.815109 2.424849 2.784464 2.421794 8 C 2.992234 2.542394 1.397379 2.406140 2.784429 9 H 2.631421 2.777041 2.158842 3.394648 3.866564 10 H 5.008553 4.691598 3.405912 3.865896 3.400311 11 Br 7.084967 6.192811 4.694756 4.159721 2.864869 12 H 5.977223 4.639371 3.405085 2.148683 1.081600 13 H 4.162912 2.655818 2.138207 1.082438 2.148693 14 O 2.376365 1.215393 2.359935 2.788348 4.173913 15 H 1.087706 2.129744 3.491611 4.619680 5.876942 16 H 1.093155 2.162418 2.887902 4.200371 5.219793 17 H 1.093155 2.162418 2.887902 4.200371 5.219793 6 7 8 9 10 6 C 0.000000 7 C 1.387742 0.000000 8 C 2.393382 1.389794 0.000000 9 H 3.367628 2.130839 1.082259 0.000000 10 H 2.148316 1.081447 2.151640 2.456992 0.000000 11 Br 1.913848 2.861967 4.160881 4.992551 2.965690 12 H 2.150305 3.399468 3.866010 4.948104 4.290026 13 H 3.381078 3.866789 3.380829 4.283073 4.948235 14 O 4.984020 4.784395 3.630507 3.981806 5.742277 15 H 6.206153 5.447810 4.058949 3.712009 6.095702 16 H 5.236903 4.282172 2.960385 2.417719 4.778928 17 H 5.236903 4.282172 2.960385 2.417719 4.778928 11 12 13 14 15 11 Br 0.000000 12 H 2.968056 0.000000 13 H 5.013538 2.486734 0.000000 14 O 6.861995 4.827395 2.448343 0.000000 15 H 8.100586 6.766854 4.702743 2.482363 0.000000 16 H 7.038937 6.215930 4.627589 3.096657 1.779695 17 H 7.038937 6.215930 4.627589 3.096657 1.779695 16 17 16 H 0.000000 17 H 1.762350 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.098509 4.085496 -0.000000 2 6 0 -0.176352 3.266530 -0.000000 3 6 0 -0.078723 1.770881 -0.000000 4 6 0 -1.261589 1.024301 -0.000000 5 6 0 -1.230632 -0.361145 0.000000 6 6 0 0.000000 -1.008912 0.000000 7 6 0 1.190269 -0.295408 -0.000000 8 6 0 1.143553 1.093601 -0.000000 9 1 0 2.076298 1.642484 -0.000000 10 1 0 2.139428 -0.813697 -0.000000 11 35 0 0.053681 -2.922007 0.000000 12 1 0 -2.148950 -0.932592 0.000000 13 1 0 -2.205850 1.553491 0.000000 14 8 0 -1.262140 3.812649 -0.000000 15 1 0 0.835030 5.140808 -0.000000 16 1 0 1.706068 3.863255 0.881175 17 1 0 1.706068 3.863255 -0.881175 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6990213 0.3685124 0.3358228 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 261 symmetry adapted cartesian basis functions of A' symmetry. There are 99 symmetry adapted cartesian basis functions of A" symmetry. There are 239 symmetry adapted basis functions of A' symmetry. There are 99 symmetry adapted basis functions of A" symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 686.0371196155 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.61D-06 NBF= 239 99 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 239 99 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199215/Gau-1654064.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2958.55040905 A.U. after 1 cycles NFock= 1 Conv=0.76D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 338 NBasis= 338 NAE= 49 NBE= 49 NFC= 0 NFV= 0 NROrb= 338 NOA= 49 NOB= 49 NVA= 289 NVB= 289 **** Warning!!: The largest alpha MO coefficient is 0.18400505D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 51. 51 vectors produced by pass 0 Test12= 2.78D-14 1.96D-09 XBig12= 2.22D+02 1.07D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.78D-14 1.96D-09 XBig12= 4.40D+01 1.33D+00. 51 vectors produced by pass 2 Test12= 2.78D-14 1.96D-09 XBig12= 5.93D-01 1.18D-01. 51 vectors produced by pass 3 Test12= 2.78D-14 1.96D-09 XBig12= 8.36D-03 1.28D-02. 51 vectors produced by pass 4 Test12= 2.78D-14 1.96D-09 XBig12= 3.12D-05 6.70D-04. 49 vectors produced by pass 5 Test12= 2.78D-14 1.96D-09 XBig12= 6.71D-08 4.15D-05. 22 vectors produced by pass 6 Test12= 2.78D-14 1.96D-09 XBig12= 1.23D-10 1.24D-06. 3 vectors produced by pass 7 Test12= 2.78D-14 1.96D-09 XBig12= 2.25D-13 3.94D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 329 with 51 vectors. Isotropic polarizability for W= 0.000000 122.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.83065 -62.48486 -56.30471 -56.30083 -56.30067 Alpha occ. eigenvalues -- -19.12127 -10.27380 -10.25228 -10.20709 -10.20426 Alpha occ. eigenvalues -- -10.20289 -10.20251 -10.19976 -10.18358 -8.70333 Alpha occ. eigenvalues -- -6.53441 -6.52197 -6.52151 -2.64479 -2.64118 Alpha occ. eigenvalues -- -2.64089 -2.63094 -2.63092 -1.05591 -0.89881 Alpha occ. eigenvalues -- -0.82889 -0.78279 -0.77059 -0.73863 -0.64184 Alpha occ. eigenvalues -- -0.63605 -0.57669 -0.51819 -0.49703 -0.47656 Alpha occ. eigenvalues -- -0.46447 -0.45981 -0.45434 -0.43667 -0.41035 Alpha occ. eigenvalues -- -0.40635 -0.38065 -0.37764 -0.37567 -0.32908 Alpha occ. eigenvalues -- -0.30517 -0.28624 -0.26817 -0.26459 Alpha virt. eigenvalues -- -0.07921 -0.04108 -0.02678 -0.00649 0.00705 Alpha virt. eigenvalues -- 0.00850 0.01927 0.03481 0.03562 0.03808 Alpha virt. eigenvalues -- 0.04528 0.05402 0.05795 0.06524 0.07296 Alpha virt. eigenvalues -- 0.07585 0.08290 0.08633 0.09406 0.10911 Alpha virt. eigenvalues -- 0.11025 0.11336 0.12976 0.13074 0.13317 Alpha virt. eigenvalues -- 0.13915 0.14164 0.15081 0.15496 0.15714 Alpha virt. eigenvalues -- 0.16972 0.17955 0.18261 0.18291 0.19139 Alpha virt. eigenvalues -- 0.19900 0.19964 0.20536 0.21095 0.21880 Alpha virt. eigenvalues -- 0.22584 0.23009 0.23281 0.24171 0.24238 Alpha virt. eigenvalues -- 0.26040 0.26681 0.27075 0.27869 0.28513 Alpha virt. eigenvalues -- 0.29526 0.29545 0.31351 0.31963 0.32654 Alpha virt. eigenvalues -- 0.32799 0.35014 0.35327 0.37328 0.38351 Alpha virt. eigenvalues -- 0.39631 0.40765 0.41300 0.41670 0.43811 Alpha virt. eigenvalues -- 0.45390 0.45799 0.47904 0.48337 0.49996 Alpha virt. eigenvalues -- 0.50161 0.51504 0.51554 0.53258 0.53280 Alpha virt. eigenvalues -- 0.54394 0.54424 0.56569 0.57124 0.58512 Alpha virt. eigenvalues -- 0.59205 0.60416 0.60895 0.61310 0.62025 Alpha virt. eigenvalues -- 0.62451 0.64228 0.64976 0.66624 0.67726 Alpha virt. eigenvalues -- 0.67903 0.68526 0.69300 0.70767 0.71775 Alpha virt. eigenvalues -- 0.74341 0.74825 0.75418 0.77072 0.77269 Alpha virt. eigenvalues -- 0.78074 0.79718 0.81174 0.81291 0.83223 Alpha virt. eigenvalues -- 0.84010 0.84265 0.85093 0.88988 0.89330 Alpha virt. eigenvalues -- 0.89842 0.96477 0.97914 0.98474 0.99994 Alpha virt. eigenvalues -- 1.02221 1.04141 1.05411 1.09046 1.10479 Alpha virt. eigenvalues -- 1.11087 1.13594 1.14314 1.14689 1.14934 Alpha virt. eigenvalues -- 1.15918 1.19551 1.19982 1.23100 1.23744 Alpha virt. eigenvalues -- 1.26727 1.28561 1.28758 1.29282 1.30984 Alpha virt. eigenvalues -- 1.32171 1.32532 1.32618 1.34843 1.39528 Alpha virt. eigenvalues -- 1.43788 1.45204 1.48467 1.50414 1.51995 Alpha virt. eigenvalues -- 1.54662 1.58174 1.59861 1.63399 1.67713 Alpha virt. eigenvalues -- 1.69516 1.70602 1.71945 1.74819 1.75953 Alpha virt. eigenvalues -- 1.77703 1.81263 1.81516 1.84073 1.87421 Alpha virt. eigenvalues -- 1.87579 1.93185 1.95881 1.96201 1.97310 Alpha virt. eigenvalues -- 1.99866 2.00884 2.09532 2.10069 2.14315 Alpha virt. eigenvalues -- 2.18651 2.22142 2.23058 2.25658 2.26652 Alpha virt. eigenvalues -- 2.33177 2.34295 2.36777 2.36976 2.43596 Alpha virt. eigenvalues -- 2.48372 2.52334 2.56795 2.60674 2.62099 Alpha virt. eigenvalues -- 2.63938 2.64429 2.71192 2.73020 2.73818 Alpha virt. eigenvalues -- 2.76502 2.77468 2.78469 2.79187 2.82662 Alpha virt. eigenvalues -- 2.85640 2.88172 2.91814 2.94339 2.99137 Alpha virt. eigenvalues -- 3.04158 3.04591 3.07905 3.09462 3.10012 Alpha virt. eigenvalues -- 3.11850 3.16408 3.18403 3.19331 3.25539 Alpha virt. eigenvalues -- 3.26538 3.28928 3.30772 3.33108 3.33547 Alpha virt. eigenvalues -- 3.35329 3.36570 3.37722 3.41408 3.42166 Alpha virt. eigenvalues -- 3.45673 3.45948 3.46480 3.51931 3.53222 Alpha virt. eigenvalues -- 3.54332 3.55364 3.56815 3.57870 3.59760 Alpha virt. eigenvalues -- 3.60083 3.61877 3.63634 3.66145 3.67349 Alpha virt. eigenvalues -- 3.71818 3.75712 3.75886 3.80500 3.82564 Alpha virt. eigenvalues -- 3.87226 3.89381 3.91120 3.93845 3.97370 Alpha virt. eigenvalues -- 4.03509 4.07655 4.09646 4.14763 4.18686 Alpha virt. eigenvalues -- 4.29135 4.36524 4.48350 4.51310 4.64710 Alpha virt. eigenvalues -- 4.80437 4.86892 5.07331 5.26165 5.39105 Alpha virt. eigenvalues -- 6.04594 6.18322 6.23302 6.23415 6.39723 Alpha virt. eigenvalues -- 6.41674 6.80962 6.86957 6.97580 7.04621 Alpha virt. eigenvalues -- 7.24272 7.29143 7.55341 7.68772 7.85669 Alpha virt. eigenvalues -- 23.62453 23.92688 23.98440 23.99709 24.06152 Alpha virt. eigenvalues -- 24.10363 24.14241 24.17954 48.10631 50.04540 Alpha virt. eigenvalues -- 289.76123 289.89830 290.087691020.94605 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.616672 -0.329112 0.166687 -0.060386 -0.059248 0.031128 2 C -0.329112 7.082213 -1.683893 -0.691210 0.655478 -0.369026 3 C 0.166687 -1.683893 7.982809 0.153096 -0.279573 -0.630071 4 C -0.060386 -0.691210 0.153096 7.958627 -1.146756 0.376900 5 C -0.059248 0.655478 -0.279573 -1.146756 7.752294 -0.141997 6 C 0.031128 -0.369026 -0.630071 0.376900 -0.141997 6.107815 7 C -0.115308 0.905409 -0.147333 -0.794876 0.078654 -0.496167 8 C 0.072727 -0.174201 -0.189280 -0.590375 -0.797730 0.755569 9 H -0.015749 0.020073 -0.097716 0.015251 0.000306 0.024752 10 H 0.002137 -0.009201 0.035035 0.005482 -0.013334 -0.085327 11 Br 0.000546 -0.002224 0.049115 0.031205 0.114265 -0.226709 12 H 0.000282 -0.003215 0.027937 -0.031564 0.448521 -0.093150 13 H 0.005171 -0.002885 -0.083010 0.468928 -0.079497 0.030804 14 O -0.009364 0.265229 -0.114131 0.169974 0.022482 0.007746 15 H 0.434226 -0.038637 -0.010409 -0.001659 0.002116 -0.000769 16 H 0.387163 -0.019792 -0.008284 0.009417 0.000529 -0.001068 17 H 0.387163 -0.019792 -0.008284 0.009417 0.000529 -0.001068 7 8 9 10 11 12 1 C -0.115308 0.072727 -0.015749 0.002137 0.000546 0.000282 2 C 0.905409 -0.174201 0.020073 -0.009201 -0.002224 -0.003215 3 C -0.147333 -0.189280 -0.097716 0.035035 0.049115 0.027937 4 C -0.794876 -0.590375 0.015251 0.005482 0.031205 -0.031564 5 C 0.078654 -0.797730 0.000306 -0.013334 0.114265 0.448521 6 C -0.496167 0.755569 0.024752 -0.085327 -0.226709 -0.093150 7 C 8.672316 -2.017432 -0.012146 0.407473 0.125609 -0.001936 8 C -2.017432 9.512103 0.393079 -0.003490 0.038847 -0.008061 9 H -0.012146 0.393079 0.577282 -0.005345 -0.000364 0.000087 10 H 0.407473 -0.003490 -0.005345 0.554291 -0.004776 0.000015 11 Br 0.125609 0.038847 -0.000364 -0.004776 34.928044 -0.005213 12 H -0.001936 -0.008061 0.000087 0.000015 -0.005213 0.551790 13 H -0.003069 0.002897 -0.000362 0.000055 -0.000406 -0.005122 14 O -0.009168 -0.169068 0.000345 0.000033 0.000107 0.000300 15 H 0.001105 -0.005835 0.000090 -0.000001 -0.000005 -0.000000 16 H 0.013258 -0.016092 -0.000649 -0.000008 -0.000003 -0.000001 17 H 0.013258 -0.016092 -0.000649 -0.000008 -0.000003 -0.000001 13 14 15 16 17 1 C 0.005171 -0.009364 0.434226 0.387163 0.387163 2 C -0.002885 0.265229 -0.038637 -0.019792 -0.019792 3 C -0.083010 -0.114131 -0.010409 -0.008284 -0.008284 4 C 0.468928 0.169974 -0.001659 0.009417 0.009417 5 C -0.079497 0.022482 0.002116 0.000529 0.000529 6 C 0.030804 0.007746 -0.000769 -0.001068 -0.001068 7 C -0.003069 -0.009168 0.001105 0.013258 0.013258 8 C 0.002897 -0.169068 -0.005835 -0.016092 -0.016092 9 H -0.000362 0.000345 0.000090 -0.000649 -0.000649 10 H 0.000055 0.000033 -0.000001 -0.000008 -0.000008 11 Br -0.000406 0.000107 -0.000005 -0.000003 -0.000003 12 H -0.005122 0.000300 -0.000000 -0.000001 -0.000001 13 H 0.524149 0.008335 -0.000022 0.000003 0.000003 14 O 0.008335 8.278446 0.003970 0.002361 0.002361 15 H -0.000022 0.003970 0.504776 -0.021153 -0.021153 16 H 0.000003 0.002361 -0.021153 0.548635 -0.034478 17 H 0.000003 0.002361 -0.021153 -0.034478 0.548635 Mulliken charges: 1 1 C -0.514736 2 C 0.414786 3 C 0.837306 4 C 0.118530 5 C -0.557039 6 C 0.710638 7 C -0.619649 8 C -0.787567 9 H 0.101712 10 H 0.116971 11 Br -0.048034 12 H 0.119330 13 H 0.134028 14 O -0.459957 15 H 0.153360 16 H 0.140161 17 H 0.140161 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.081053 2 C 0.414786 3 C 0.837306 4 C 0.252557 5 C -0.437709 6 C 0.710638 7 C -0.502678 8 C -0.685855 11 Br -0.048034 14 O -0.459957 APT charges: 1 1 C -0.124199 2 C 1.069514 3 C -0.343608 4 C 0.043575 5 C -0.194410 6 C 0.460743 7 C -0.209479 8 C 0.054691 9 H 0.045088 10 H 0.061012 11 Br -0.277841 12 H 0.061301 13 H 0.080705 14 O -0.781278 15 H 0.020074 16 H 0.017056 17 H 0.017056 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.070013 2 C 1.069514 3 C -0.343608 4 C 0.124281 5 C -0.133110 6 C 0.460743 7 C -0.148467 8 C 0.099779 11 Br -0.277841 14 O -0.781278 Electronic spatial extent (au): = 2890.2334 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4183 Y= -0.3130 Z= 0.0000 Tot= 2.4385 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.5507 YY= -78.7666 ZZ= -73.1778 XY= 10.8253 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6143 YY= -5.6016 ZZ= -0.0128 XY= 10.8253 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5796 YYY= -113.2531 ZZZ= 0.0000 XYY= 42.5488 XXY= -34.8998 XXZ= 0.0000 XZZ= 0.0350 YZZ= -24.2352 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.2741 YYYY= -2916.1462 ZZZZ= -90.7977 XXXY= 8.1910 XXXZ= 0.0000 YYYX= 162.4508 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -589.6883 XXZZ= -95.2955 YYZZ= -489.3360 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.6288 N-N= 6.860371196155D+02 E-N=-8.419644134887D+03 KE= 2.954148250958D+03 Symmetry A' KE= 2.565567725223D+03 Symmetry A" KE= 3.885805257355D+02 Exact polarizability: 113.961 -1.596 182.349 -0.000 -0.000 69.815 Approx polarizability: 199.324 -12.080 258.771 -0.000 0.000 112.654 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.8613 -0.0082 -0.0070 -0.0058 1.2783 1.2897 Low frequencies --- 55.6295 75.9997 150.1023 Diagonal vibrational polarizability: 2.9037638 19.2591390 37.9084417 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A" A" Frequencies -- 55.6294 75.9997 150.1022 Red. masses -- 3.8683 7.9834 1.0299 Frc consts -- 0.0071 0.0272 0.0137 IR Inten -- 3.3358 1.0607 0.0321 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.30 -0.00 0.00 0.18 -0.00 0.00 -0.00 2 6 0.00 -0.00 -0.02 0.00 -0.00 0.09 -0.00 -0.00 0.01 3 6 0.00 -0.00 -0.02 0.00 -0.00 -0.20 0.00 0.00 0.01 4 6 0.00 0.00 0.12 0.00 0.00 -0.29 0.00 -0.00 -0.00 5 6 0.00 0.00 0.13 0.00 0.00 -0.30 0.00 0.00 -0.00 6 6 0.00 -0.00 -0.01 0.00 -0.00 -0.20 0.00 0.00 0.00 7 6 0.00 -0.00 -0.18 0.00 -0.00 -0.24 0.00 -0.00 0.01 8 6 0.00 -0.00 -0.16 0.00 -0.00 -0.24 0.00 0.00 0.02 9 1 0.00 -0.00 -0.28 0.00 -0.00 -0.21 0.00 0.00 0.02 10 1 0.00 -0.00 -0.30 0.00 -0.00 -0.20 0.00 -0.00 0.02 11 35 -0.00 -0.00 0.01 -0.00 -0.00 0.12 -0.00 -0.00 -0.00 12 1 0.00 0.00 0.26 0.00 0.00 -0.31 0.00 0.00 -0.01 13 1 0.00 0.00 0.22 0.00 0.00 -0.28 0.00 0.00 -0.01 14 8 -0.00 -0.00 -0.24 -0.00 -0.00 0.31 -0.00 -0.00 -0.03 15 1 -0.00 0.00 0.40 -0.00 0.00 0.38 -0.00 0.00 0.53 16 1 -0.13 -0.13 0.36 0.02 -0.15 0.13 0.32 -0.38 -0.33 17 1 0.13 0.13 0.36 -0.02 0.15 0.13 -0.32 0.38 -0.33 4 5 6 A' A" A' Frequencies -- 153.2519 243.4595 245.0719 Red. masses -- 6.1031 6.1246 10.3799 Frc consts -- 0.0845 0.2139 0.3673 IR Inten -- 3.4204 0.3420 1.8975 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.24 0.00 0.00 -0.00 -0.08 0.02 -0.37 0.00 2 6 0.02 0.01 0.00 -0.00 -0.00 0.14 -0.02 -0.27 -0.00 3 6 -0.18 -0.00 0.00 0.00 -0.00 0.36 0.00 -0.19 -0.00 4 6 -0.19 0.00 -0.00 -0.00 -0.00 0.17 -0.02 -0.12 -0.00 5 6 -0.18 -0.01 -0.00 0.00 -0.00 -0.22 0.00 -0.08 0.00 6 6 -0.17 -0.00 0.00 0.00 0.00 -0.33 0.05 0.05 0.00 7 6 -0.18 0.01 0.00 0.00 -0.00 -0.24 0.08 -0.04 0.00 8 6 -0.19 -0.01 0.00 0.00 -0.00 0.17 0.05 -0.08 -0.00 9 1 -0.19 -0.02 0.00 0.00 0.00 0.27 0.01 -0.01 -0.00 10 1 -0.18 0.01 0.00 0.00 -0.00 -0.36 0.05 -0.09 0.00 11 35 0.11 0.01 -0.00 -0.00 0.00 0.04 -0.02 0.25 -0.00 12 1 -0.18 -0.01 -0.00 0.00 -0.00 -0.34 0.06 -0.16 0.00 13 1 -0.19 -0.00 -0.00 0.00 -0.00 0.24 0.01 -0.07 -0.00 14 8 0.13 0.21 -0.00 -0.00 -0.00 -0.14 -0.04 -0.31 0.00 15 1 0.40 -0.19 0.00 0.00 -0.00 -0.26 0.14 -0.34 0.00 16 1 0.15 -0.35 0.00 0.11 0.16 -0.12 -0.00 -0.43 -0.00 17 1 0.15 -0.35 -0.00 -0.11 -0.16 -0.12 -0.00 -0.43 0.00 7 8 9 A' A" A' Frequencies -- 283.1828 416.4645 420.5635 Red. masses -- 4.7340 2.8869 3.7361 Frc consts -- 0.2237 0.2950 0.3893 IR Inten -- 2.6506 0.0088 5.9093 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.17 0.00 -0.00 0.00 0.01 -0.01 0.22 -0.00 2 6 -0.10 0.04 0.00 0.00 -0.00 -0.02 0.09 -0.03 -0.00 3 6 -0.13 0.03 -0.00 -0.00 -0.00 -0.00 -0.10 -0.10 -0.00 4 6 -0.03 -0.11 -0.00 -0.00 -0.00 0.22 -0.09 -0.18 -0.00 5 6 0.20 -0.10 0.00 0.00 -0.00 -0.20 0.01 -0.18 0.00 6 6 0.25 0.01 0.00 0.00 -0.00 -0.01 0.05 -0.09 -0.00 7 6 0.18 0.15 0.00 0.00 -0.00 0.20 0.02 -0.07 -0.00 8 6 -0.05 0.15 -0.00 -0.00 -0.00 -0.20 -0.09 -0.08 0.00 9 1 -0.12 0.27 -0.00 -0.00 0.00 -0.46 -0.14 0.01 0.00 10 1 0.26 0.30 0.00 0.00 -0.00 0.44 0.05 -0.02 -0.00 11 35 -0.06 -0.03 -0.00 -0.00 0.00 0.00 -0.01 0.06 -0.00 12 1 0.28 -0.24 0.00 0.00 -0.00 -0.44 0.07 -0.27 0.00 13 1 -0.12 -0.27 -0.00 -0.00 -0.00 0.48 -0.14 -0.27 -0.00 14 8 -0.02 0.18 -0.00 0.00 0.00 -0.00 0.16 0.08 0.00 15 1 0.24 -0.12 0.00 -0.00 0.00 0.02 -0.40 0.12 -0.00 16 1 -0.00 -0.28 -0.00 -0.02 -0.02 0.02 0.07 0.45 0.01 17 1 -0.00 -0.28 0.00 0.02 0.02 0.02 0.07 0.45 -0.01 10 11 12 A" A' A" Frequencies -- 469.0495 495.9542 597.2417 Red. masses -- 3.2583 6.3016 2.3717 Frc consts -- 0.4224 0.9132 0.4984 IR Inten -- 6.6547 10.4363 13.3348 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 -0.14 -0.06 0.00 0.00 0.00 0.03 2 6 -0.00 0.00 0.18 -0.18 0.14 -0.00 0.00 0.00 0.26 3 6 0.00 -0.00 0.20 0.13 -0.02 -0.00 -0.00 0.00 -0.12 4 6 0.00 -0.00 -0.12 0.19 -0.07 0.00 -0.00 -0.00 -0.05 5 6 0.00 -0.00 -0.06 0.03 -0.08 0.00 0.00 -0.00 0.06 6 6 -0.00 -0.00 0.30 -0.05 -0.16 -0.00 0.00 -0.00 -0.11 7 6 -0.00 -0.00 -0.04 -0.01 -0.24 0.00 -0.00 -0.00 0.08 8 6 0.00 -0.00 -0.14 0.13 -0.22 0.00 -0.00 -0.00 -0.07 9 1 0.00 -0.00 -0.48 0.23 -0.39 0.00 -0.00 -0.00 0.12 10 1 -0.00 -0.00 -0.32 -0.07 -0.34 0.00 0.00 0.00 0.36 11 35 -0.00 0.00 -0.01 0.01 0.05 0.00 -0.00 0.00 0.00 12 1 0.00 -0.00 -0.37 -0.04 0.03 0.00 0.00 -0.00 0.35 13 1 0.00 -0.00 -0.42 0.21 -0.04 0.00 -0.00 -0.00 0.16 14 8 0.00 0.00 -0.06 -0.10 0.34 -0.00 -0.00 -0.00 -0.08 15 1 -0.00 0.00 -0.18 0.13 0.00 0.00 0.00 0.00 -0.29 16 1 0.16 0.16 -0.08 -0.19 -0.24 -0.01 0.37 0.30 -0.16 17 1 -0.16 -0.16 -0.08 -0.19 -0.24 0.01 -0.37 -0.30 -0.16 13 14 15 A' A' A" Frequencies -- 614.0923 643.4036 731.1928 Red. masses -- 4.1424 7.1025 3.5162 Frc consts -- 0.9204 1.7323 1.1076 IR Inten -- 10.7206 1.2316 1.5008 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.14 -0.00 0.02 -0.01 0.00 0.00 -0.00 -0.03 2 6 -0.00 0.21 -0.00 -0.00 -0.02 0.00 -0.00 -0.00 -0.06 3 6 -0.02 0.10 0.00 0.13 -0.00 -0.00 0.00 0.00 0.27 4 6 0.04 -0.08 0.00 0.23 -0.27 -0.00 0.00 0.00 -0.14 5 6 0.06 -0.09 -0.00 -0.21 -0.29 0.00 0.00 0.00 0.16 6 6 0.01 -0.13 0.00 -0.13 0.01 -0.00 -0.00 -0.00 -0.24 7 6 -0.08 -0.04 -0.00 -0.22 0.28 0.00 -0.00 -0.00 0.16 8 6 -0.11 -0.03 0.00 0.22 0.29 -0.00 -0.00 -0.00 -0.14 9 1 -0.06 -0.12 -0.00 0.29 0.17 0.00 0.00 -0.00 -0.50 10 1 -0.03 0.04 -0.00 -0.29 0.16 0.00 -0.00 -0.00 0.29 11 35 -0.00 0.02 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 12 1 0.03 -0.06 -0.00 -0.28 -0.17 0.00 0.00 0.00 0.26 13 1 -0.04 -0.22 -0.00 0.29 -0.16 0.00 0.00 0.00 -0.52 14 8 -0.18 -0.15 0.00 0.03 0.01 -0.00 -0.00 0.00 0.02 15 1 0.70 0.25 0.00 -0.03 -0.02 -0.00 -0.00 -0.00 0.11 16 1 0.20 -0.11 -0.01 0.02 0.03 0.00 -0.17 -0.13 0.06 17 1 0.20 -0.11 0.01 0.02 0.03 -0.00 0.17 0.13 0.06 16 17 18 A' A" A" Frequencies -- 760.5086 835.6926 855.5176 Red. masses -- 5.9238 1.3393 1.3503 Frc consts -- 2.0186 0.5511 0.5823 IR Inten -- 24.1628 21.5442 23.2178 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.12 0.00 0.00 -0.00 -0.02 0.00 -0.00 -0.02 2 6 -0.08 0.07 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 3 6 0.01 -0.19 0.00 -0.00 0.00 0.07 -0.00 0.00 0.07 4 6 -0.23 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 -0.09 5 6 -0.26 -0.06 0.00 0.00 0.00 0.01 0.00 0.00 -0.12 6 6 -0.01 0.26 -0.00 -0.00 -0.00 0.06 -0.00 -0.00 0.06 7 6 0.27 -0.06 0.00 -0.00 -0.00 -0.11 -0.00 -0.00 0.00 8 6 0.25 -0.03 -0.00 0.00 -0.00 -0.11 0.00 -0.00 -0.00 9 1 0.15 0.16 -0.00 0.00 -0.00 0.64 0.00 -0.00 -0.04 10 1 0.12 -0.35 -0.00 -0.00 -0.00 0.73 -0.00 -0.00 -0.01 11 35 0.00 -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 1 -0.10 -0.33 -0.00 -0.00 0.00 -0.05 -0.00 0.00 0.79 13 1 -0.12 0.19 -0.00 0.00 0.00 -0.07 0.00 0.00 0.57 14 8 -0.12 0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 1 0.38 0.18 0.00 -0.00 -0.00 0.06 -0.00 -0.00 0.05 16 1 0.12 0.01 -0.00 -0.08 -0.05 0.03 -0.08 -0.06 0.03 17 1 0.12 0.01 0.00 0.08 0.05 0.03 0.08 0.06 0.03 19 20 21 A' A" A" Frequencies -- 958.3163 971.7932 1000.5400 Red. masses -- 2.2180 1.3496 1.3553 Frc consts -- 1.2002 0.7509 0.7994 IR Inten -- 55.9444 0.0096 0.4124 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.04 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 -0.03 2 6 -0.14 -0.13 0.00 0.00 0.00 0.02 0.00 0.00 0.03 3 6 -0.02 -0.05 -0.00 0.00 0.00 0.02 0.00 0.00 0.01 4 6 0.05 0.01 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 -0.13 5 6 0.06 0.06 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.11 6 6 -0.02 -0.02 -0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 7 6 -0.03 0.01 0.00 0.00 -0.00 0.12 0.00 -0.00 -0.02 8 6 0.02 0.00 -0.00 -0.00 -0.00 -0.12 -0.00 -0.00 0.03 9 1 -0.01 0.05 0.00 0.00 -0.00 0.70 0.00 -0.00 -0.13 10 1 -0.04 -0.01 -0.00 0.00 0.00 -0.66 0.00 -0.00 0.11 11 35 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 12 1 -0.00 0.16 -0.00 0.00 -0.00 -0.11 -0.00 -0.00 -0.58 13 1 0.07 0.04 0.00 -0.00 -0.00 0.13 -0.00 -0.00 0.75 14 8 -0.10 0.06 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 15 1 -0.43 -0.19 -0.00 0.00 0.00 0.06 0.00 0.00 0.06 16 1 0.30 0.48 0.05 -0.07 -0.04 0.02 -0.09 -0.06 0.03 17 1 0.30 0.48 -0.05 0.07 0.04 0.02 0.09 0.06 0.03 22 23 24 A' A" A' Frequencies -- 1030.1269 1048.6778 1079.4996 Red. masses -- 4.2036 1.9023 4.0986 Frc consts -- 2.6282 1.2326 2.8140 IR Inten -- 43.4884 0.7303 21.5343 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.00 -0.00 -0.00 -0.16 -0.01 0.11 -0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.21 -0.05 -0.07 0.00 3 6 -0.00 0.03 -0.00 0.00 0.00 -0.08 -0.01 -0.19 -0.00 4 6 0.29 -0.08 0.00 -0.00 0.00 0.04 0.08 -0.09 0.00 5 6 -0.18 -0.04 -0.00 -0.00 -0.00 -0.01 0.20 0.08 -0.00 6 6 -0.01 0.20 -0.00 0.00 -0.00 -0.00 -0.02 0.32 -0.00 7 6 0.18 -0.03 0.00 0.00 -0.00 -0.00 -0.19 0.08 0.00 8 6 -0.28 -0.10 0.00 0.00 0.00 0.03 -0.06 -0.11 0.00 9 1 -0.44 0.15 -0.00 0.00 -0.00 -0.13 -0.01 -0.23 -0.00 10 1 0.30 0.19 0.00 0.00 -0.00 0.02 -0.37 -0.20 0.00 11 35 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 12 1 -0.31 0.18 0.00 0.00 -0.00 0.07 0.37 -0.15 0.00 13 1 0.44 0.17 -0.00 -0.00 -0.00 -0.22 0.01 -0.24 -0.00 14 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.02 0.03 -0.00 15 1 -0.10 -0.05 0.00 0.00 -0.00 0.33 0.40 0.21 0.00 16 1 0.02 0.05 0.01 -0.52 -0.28 0.15 -0.03 -0.17 -0.05 17 1 0.02 0.05 -0.01 0.52 0.28 0.15 -0.03 -0.17 0.05 25 26 27 A' A' A' Frequencies -- 1093.7899 1133.3624 1203.2156 Red. masses -- 2.0320 1.3626 1.1601 Frc consts -- 1.4323 1.0312 0.9896 IR Inten -- 23.1932 5.6769 24.7102 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.11 0.00 0.01 -0.02 0.00 0.00 0.02 -0.00 2 6 0.06 0.10 -0.00 0.00 0.01 -0.00 -0.01 -0.03 0.00 3 6 0.00 0.18 0.00 0.04 -0.00 0.00 0.01 0.01 -0.00 4 6 -0.02 -0.04 -0.00 -0.03 0.07 -0.00 -0.02 -0.03 0.00 5 6 0.01 -0.04 0.00 -0.02 -0.08 0.00 -0.03 0.04 0.00 6 6 -0.01 0.16 0.00 0.04 0.01 0.00 -0.00 0.01 -0.00 7 6 -0.01 -0.06 -0.00 -0.05 0.07 -0.00 0.02 0.05 -0.00 8 6 0.02 -0.02 -0.00 -0.03 -0.08 -0.00 0.02 -0.06 0.00 9 1 0.17 -0.26 0.00 0.17 -0.42 0.00 0.26 -0.46 -0.00 10 1 -0.17 -0.35 -0.00 0.12 0.39 -0.00 0.26 0.48 -0.00 11 35 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 1 0.15 -0.25 -0.00 0.23 -0.49 -0.00 -0.23 0.35 0.00 13 1 -0.24 -0.44 0.00 0.19 0.50 0.00 -0.23 -0.42 -0.00 14 8 -0.02 -0.03 0.00 -0.02 0.01 0.00 0.00 0.01 -0.00 15 1 -0.45 -0.22 -0.00 -0.11 -0.05 -0.00 0.04 0.03 0.00 16 1 0.02 0.18 0.06 0.02 0.05 0.01 0.01 -0.02 -0.01 17 1 0.02 0.18 -0.06 0.02 0.05 -0.01 0.01 -0.02 0.01 28 29 30 A' A' A' Frequencies -- 1273.2637 1316.4787 1331.9969 Red. masses -- 3.6540 6.7282 1.3868 Frc consts -- 3.4903 6.8703 1.4496 IR Inten -- 193.0172 7.5399 6.2625 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.11 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 2 6 0.13 0.32 -0.00 -0.03 -0.07 -0.00 -0.02 -0.03 0.00 3 6 0.07 -0.27 0.00 0.28 0.03 0.00 0.15 0.01 -0.00 4 6 -0.05 -0.07 -0.00 -0.14 -0.21 0.00 -0.00 0.01 0.00 5 6 0.04 0.08 -0.00 -0.17 0.17 -0.00 -0.04 0.05 0.00 6 6 0.02 -0.00 0.00 0.42 0.03 0.00 -0.05 -0.00 0.00 7 6 -0.07 0.06 0.00 -0.17 -0.18 -0.00 -0.03 -0.06 -0.00 8 6 0.01 -0.04 0.00 -0.17 0.19 -0.00 -0.01 -0.00 -0.00 9 1 -0.19 0.28 0.00 0.17 -0.39 0.00 -0.26 0.42 0.00 10 1 0.05 0.31 0.00 -0.20 -0.22 -0.00 0.22 0.41 -0.00 11 35 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 12 1 -0.13 0.35 -0.00 -0.21 0.22 0.00 0.28 -0.46 0.00 13 1 0.00 0.00 0.00 0.13 0.29 0.00 -0.22 -0.39 -0.00 14 8 -0.06 -0.02 0.00 -0.02 0.03 0.00 -0.01 0.02 0.00 15 1 -0.49 -0.23 0.00 0.08 0.02 -0.00 0.10 0.02 -0.00 16 1 -0.15 0.10 0.15 0.06 0.03 -0.03 0.05 0.05 -0.02 17 1 -0.15 0.10 -0.15 0.06 0.03 0.03 0.05 0.05 0.02 31 32 33 A' A' A' Frequencies -- 1387.4052 1427.3298 1470.3822 Red. masses -- 1.3224 2.7378 1.0584 Frc consts -- 1.4998 3.2863 1.3482 IR Inten -- 36.7901 35.4999 13.3661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.09 0.00 0.03 0.02 -0.00 0.02 -0.05 0.00 2 6 0.02 0.04 0.00 -0.02 -0.06 -0.00 -0.02 -0.01 0.00 3 6 0.00 -0.01 -0.00 0.15 0.02 0.00 -0.01 0.01 -0.00 4 6 -0.01 0.01 0.00 -0.03 0.17 -0.00 0.00 0.00 -0.00 5 6 0.01 -0.03 0.00 -0.04 -0.16 -0.00 0.00 -0.00 -0.00 6 6 0.01 0.00 -0.00 0.13 -0.01 -0.00 0.00 0.00 0.00 7 6 -0.00 0.03 -0.00 -0.03 0.16 0.00 -0.00 -0.00 0.00 8 6 0.00 -0.03 -0.00 -0.04 -0.16 0.00 0.00 -0.00 0.00 9 1 -0.03 0.02 0.00 -0.32 0.29 -0.00 0.01 -0.02 0.00 10 1 -0.06 -0.06 -0.00 -0.34 -0.38 0.00 0.01 0.01 -0.00 11 35 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 12 1 -0.08 0.11 0.00 -0.31 0.25 -0.00 -0.01 0.01 -0.00 13 1 -0.01 0.02 -0.00 -0.31 -0.31 0.00 0.01 0.02 -0.00 14 8 -0.00 -0.00 0.00 -0.02 0.02 0.00 0.03 -0.01 -0.00 15 1 0.48 0.07 -0.00 -0.09 -0.01 0.00 0.44 0.07 -0.00 16 1 0.41 0.35 -0.24 -0.10 -0.08 0.07 -0.38 0.35 0.36 17 1 0.41 0.35 0.24 -0.10 -0.08 -0.07 -0.38 0.35 -0.36 34 35 36 A" A' A' Frequencies -- 1479.9803 1519.1819 1600.0181 Red. masses -- 1.0469 2.2072 6.6377 Frc consts -- 1.3511 3.0013 10.0119 IR Inten -- 11.0741 11.7519 21.5856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.06 0.00 0.01 0.00 0.00 -0.01 -0.00 2 6 -0.00 -0.00 -0.02 0.00 -0.04 0.00 0.04 -0.06 -0.00 3 6 -0.00 0.00 0.00 0.02 0.13 -0.00 0.35 0.03 0.00 4 6 -0.00 -0.00 -0.00 -0.10 -0.06 0.00 -0.21 -0.16 -0.00 5 6 0.00 -0.00 -0.00 0.12 -0.12 0.00 0.20 -0.03 -0.00 6 6 0.00 0.00 -0.00 -0.02 0.12 0.00 -0.35 -0.04 -0.00 7 6 -0.00 -0.00 -0.00 -0.10 -0.11 -0.00 0.24 0.15 0.00 8 6 0.00 -0.00 0.00 0.08 -0.05 0.00 -0.22 0.08 -0.00 9 1 0.00 -0.00 -0.01 -0.19 0.42 -0.00 0.03 -0.37 0.00 10 1 0.00 0.00 0.00 0.19 0.44 -0.00 -0.03 -0.40 0.00 11 35 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 12 1 -0.00 0.00 -0.00 -0.23 0.46 0.00 0.06 0.24 -0.00 13 1 0.00 0.00 0.00 0.14 0.40 -0.00 0.05 0.34 -0.00 14 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.06 0.04 0.00 15 1 0.00 0.00 0.72 -0.02 0.00 -0.00 0.04 0.00 0.00 16 1 0.04 0.48 0.06 0.00 -0.04 -0.01 -0.05 0.02 0.04 17 1 -0.04 -0.48 0.06 0.00 -0.04 0.01 -0.05 0.02 -0.04 37 38 39 A' A' A' Frequencies -- 1620.7229 1740.2678 3032.7196 Red. masses -- 5.3519 10.6242 1.0376 Frc consts -- 8.2828 18.9574 5.6229 IR Inten -- 123.3009 214.4306 2.7401 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.04 0.01 -0.00 -0.05 -0.01 -0.00 2 6 -0.04 0.04 -0.00 0.67 -0.30 0.00 0.00 0.00 -0.00 3 6 0.06 -0.21 0.00 -0.11 -0.03 0.00 -0.00 0.00 -0.00 4 6 0.05 0.29 -0.00 0.07 0.05 -0.00 -0.00 -0.00 -0.00 5 6 0.08 -0.27 0.00 -0.02 -0.02 -0.00 -0.00 0.00 -0.00 6 6 -0.04 0.11 -0.00 0.03 0.02 -0.00 0.00 -0.00 -0.00 7 6 -0.02 -0.24 0.00 -0.03 -0.05 0.00 -0.00 -0.00 0.00 8 6 -0.13 0.30 -0.00 0.01 0.05 0.00 0.00 0.00 0.00 9 1 0.29 -0.40 0.00 0.07 -0.04 0.00 -0.02 -0.01 -0.00 10 1 0.21 0.16 0.00 0.03 0.05 0.00 0.00 -0.00 0.00 11 35 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 1 -0.24 0.23 0.00 -0.00 -0.05 -0.00 0.00 0.00 -0.00 13 1 -0.29 -0.31 -0.00 -0.01 -0.12 -0.00 0.00 -0.00 -0.00 14 8 0.02 -0.01 0.00 -0.43 0.21 -0.00 0.00 -0.00 -0.00 15 1 -0.03 -0.01 0.00 0.29 0.07 0.00 -0.10 0.37 -0.00 16 1 0.02 0.02 -0.00 -0.18 0.00 0.11 0.35 -0.14 0.53 17 1 0.02 0.02 0.00 -0.18 0.00 -0.11 0.35 -0.14 -0.53 40 41 42 A" A' A' Frequencies -- 3087.5217 3140.9246 3186.9926 Red. masses -- 1.0991 1.1010 1.0879 Frc consts -- 6.1733 6.3996 6.5102 IR Inten -- 6.4048 10.9366 2.6379 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 0.04 -0.08 -0.00 -0.00 0.00 0.00 2 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 5 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 6 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.04 -0.02 -0.00 8 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.06 -0.04 0.00 9 1 0.00 0.00 -0.00 0.02 0.01 -0.00 0.74 0.44 0.00 10 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.42 0.23 -0.00 11 35 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 12 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.08 0.05 -0.00 13 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.10 0.05 -0.00 14 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 15 1 0.00 -0.00 -0.02 -0.23 0.90 -0.00 0.00 -0.01 0.00 16 1 0.40 -0.15 0.56 -0.14 0.04 -0.21 0.01 -0.00 0.01 17 1 -0.40 0.15 0.56 -0.14 0.04 0.21 0.01 -0.00 -0.01 43 44 45 A' A' A' Frequencies -- 3191.2323 3202.8263 3204.3453 Red. masses -- 1.0881 1.0938 1.0949 Frc consts -- 6.5290 6.6107 6.6235 IR Inten -- 0.6273 2.7682 0.7977 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 4 6 -0.06 0.03 0.00 -0.03 0.02 -0.00 0.04 -0.02 0.00 5 6 0.05 0.03 -0.00 -0.04 -0.03 -0.00 0.04 0.03 -0.00 6 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 7 6 0.00 -0.00 0.00 -0.05 0.03 0.00 -0.05 0.02 0.00 8 6 -0.01 -0.01 0.00 -0.03 -0.02 0.00 -0.02 -0.02 0.00 9 1 0.11 0.07 0.00 0.30 0.18 0.00 0.28 0.17 0.00 10 1 -0.06 0.03 -0.00 0.57 -0.31 0.00 0.51 -0.28 0.00 11 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 1 -0.54 -0.33 -0.00 0.44 0.27 -0.00 -0.48 -0.30 -0.00 13 1 0.67 -0.36 0.00 0.37 -0.20 -0.00 -0.42 0.23 0.00 14 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 15 1 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 17 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 35 and mass 78.91834 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 197.96803 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 487.896947 4897.369198 5374.088069 X -0.021332 0.999772 0.000000 Y 0.999772 0.021332 0.000000 Z -0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17753 0.01769 0.01612 Rotational constants (GHZ): 3.69902 0.36851 0.33582 Zero-point vibrational energy 333634.2 (Joules/Mol) 79.74050 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.04 109.35 215.96 220.50 350.28 (Kelvin) 352.60 407.44 599.20 605.10 674.86 713.57 859.30 883.54 925.71 1052.02 1094.20 1202.38 1230.90 1378.80 1398.19 1439.55 1482.12 1508.81 1553.16 1573.72 1630.66 1731.16 1831.94 1894.12 1916.45 1996.17 2053.61 2115.55 2129.36 2185.76 2302.07 2331.86 2503.86 4363.41 4442.26 4519.09 4585.37 4591.47 4608.15 4610.34 Zero-point correction= 0.127075 (Hartree/Particle) Thermal correction to Energy= 0.136403 Thermal correction to Enthalpy= 0.137348 Thermal correction to Gibbs Free Energy= 0.090865 Sum of electronic and zero-point Energies= -2958.423334 Sum of electronic and thermal Energies= -2958.414006 Sum of electronic and thermal Enthalpies= -2958.413061 Sum of electronic and thermal Free Energies= -2958.459544 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.594 33.949 97.832 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.754 Rotational 0.889 2.981 30.930 Vibrational 83.817 27.987 25.148 Vibration 1 0.596 1.975 4.607 Vibration 2 0.599 1.965 3.992 Vibration 3 0.618 1.903 2.671 Vibration 4 0.619 1.899 2.631 Vibration 5 0.659 1.774 1.777 Vibration 6 0.660 1.771 1.766 Vibration 7 0.682 1.705 1.514 Vibration 8 0.780 1.434 0.904 Vibration 9 0.783 1.426 0.890 Vibration 10 0.826 1.319 0.740 Vibration 11 0.852 1.259 0.668 Vibration 12 0.955 1.038 0.454 Vibration 13 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.160385D-41 -41.794835 -96.236164 Total V=0 0.452230D+17 16.655359 38.350382 Vib (Bot) 0.114202D-55 -55.942325 -128.811963 Vib (Bot) 1 0.371393D+01 0.569834 1.312091 Vib (Bot) 2 0.271143D+01 0.433198 0.997475 Vib (Bot) 3 0.135083D+01 0.130601 0.300720 Vib (Bot) 4 0.132185D+01 0.121183 0.279035 Vib (Bot) 5 0.804116D+00 -0.094681 -0.218012 Vib (Bot) 6 0.798228D+00 -0.097873 -0.225360 Vib (Bot) 7 0.677786D+00 -0.168908 -0.388924 Vib (Bot) 8 0.422755D+00 -0.373911 -0.860963 Vib (Bot) 9 0.417329D+00 -0.379521 -0.873880 Vib (Bot) 10 0.359896D+00 -0.443823 -1.021941 Vib (Bot) 11 0.332575D+00 -0.478110 -1.100889 Vib (Bot) 12 0.250724D+00 -0.600804 -1.383402 Vib (Bot) 13 0.239624D+00 -0.620469 -1.428683 Vib (V=0) 0.322010D+03 2.507869 5.774582 Vib (V=0) 1 0.424744D+01 0.628127 1.446316 Vib (V=0) 2 0.325714D+01 0.512837 1.180851 Vib (V=0) 3 0.194040D+01 0.287891 0.662893 Vib (V=0) 4 0.191326D+01 0.281773 0.648807 Vib (V=0) 5 0.144689D+01 0.160436 0.369417 Vib (V=0) 6 0.144190D+01 0.158934 0.365959 Vib (V=0) 7 0.134226D+01 0.127835 0.294351 Vib (V=0) 8 0.115477D+01 0.062495 0.143900 Vib (V=0) 9 0.115128D+01 0.061180 0.140873 Vib (V=0) 10 0.111606D+01 0.047686 0.109801 Vib (V=0) 11 0.110051D+01 0.041592 0.095769 Vib (V=0) 12 0.105934D+01 0.025036 0.057647 Vib (V=0) 13 0.105445D+01 0.023028 0.053024 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.109483D+09 8.039346 18.511279 Rotational 0.128275D+07 6.108143 14.064520 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001938 -0.000000000 -0.000001801 2 6 -0.000026654 0.000000000 -0.000112689 3 6 0.000135615 -0.000000000 0.000001736 4 6 -0.000024875 0.000000000 0.000066877 5 6 -0.000075855 -0.000000000 -0.000025786 6 6 0.000048988 0.000000000 -0.000074548 7 6 0.000018671 0.000000000 0.000108754 8 6 -0.000129535 0.000000000 -0.000057747 9 1 0.000014629 -0.000000000 0.000015172 10 1 -0.000004702 -0.000000000 -0.000011236 11 35 0.000002993 -0.000000000 0.000008738 12 1 0.000012480 0.000000000 -0.000001218 13 1 0.000011839 -0.000000000 -0.000019626 14 8 0.000014589 -0.000000000 0.000046472 15 1 0.000021640 0.000000000 0.000002919 16 1 -0.000008942 0.000015166 0.000026992 17 1 -0.000008942 -0.000015166 0.000026992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135615 RMS 0.000041974 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000076148 RMS 0.000021608 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00130 0.00397 0.01504 0.01699 0.01750 Eigenvalues --- 0.02135 0.02273 0.02539 0.02694 0.02838 Eigenvalues --- 0.02949 0.03490 0.05496 0.05540 0.11065 Eigenvalues --- 0.11412 0.11769 0.12017 0.12540 0.13031 Eigenvalues --- 0.13078 0.14729 0.17295 0.18647 0.19189 Eigenvalues --- 0.20079 0.21443 0.23392 0.25101 0.28399 Eigenvalues --- 0.31503 0.33013 0.33229 0.34215 0.34891 Eigenvalues --- 0.35987 0.36181 0.36384 0.36631 0.41245 Eigenvalues --- 0.41593 0.45431 0.45780 0.50406 0.81091 Angle between quadratic step and forces= 22.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017171 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.22D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86340 -0.00005 0.00000 -0.00023 -0.00023 2.86317 R2 2.05547 -0.00002 0.00000 -0.00006 -0.00006 2.05541 R3 2.06576 -0.00000 0.00000 -0.00001 -0.00001 2.06575 R4 2.06576 -0.00000 0.00000 -0.00001 -0.00001 2.06575 R5 2.83238 0.00001 0.00000 0.00018 0.00018 2.83256 R6 2.29676 0.00001 0.00000 0.00002 0.00002 2.29678 R7 2.64329 0.00001 0.00000 0.00010 0.00010 2.64339 R8 2.64066 -0.00008 0.00000 -0.00027 -0.00027 2.64039 R9 2.61877 -0.00004 0.00000 -0.00016 -0.00016 2.61860 R10 2.04551 -0.00002 0.00000 -0.00007 -0.00007 2.04544 R11 2.62805 0.00004 0.00000 0.00018 0.00018 2.62823 R12 2.04393 -0.00000 0.00000 0.00000 0.00000 2.04393 R13 2.62245 -0.00006 0.00000 -0.00022 -0.00022 2.62223 R14 3.61665 0.00001 0.00000 0.00003 0.00003 3.61668 R15 2.62633 0.00005 0.00000 0.00022 0.00022 2.62655 R16 2.04364 0.00000 0.00000 0.00001 0.00001 2.04365 R17 2.04517 -0.00001 0.00000 -0.00005 -0.00005 2.04512 A1 1.89714 0.00002 0.00000 0.00017 0.00017 1.89731 A2 1.93663 -0.00003 0.00000 -0.00027 -0.00027 1.93636 A3 1.93663 -0.00003 0.00000 -0.00027 -0.00027 1.93636 A4 1.90909 0.00001 0.00000 0.00003 0.00003 1.90912 A5 1.90909 0.00001 0.00000 0.00003 0.00003 1.90912 A6 1.87501 0.00004 0.00000 0.00032 0.00032 1.87533 A7 2.07662 -0.00000 0.00000 -0.00005 -0.00005 2.07658 A8 2.10456 0.00005 0.00000 0.00027 0.00027 2.10483 A9 2.10200 -0.00005 0.00000 -0.00022 -0.00022 2.10178 A10 2.06863 -0.00004 0.00000 -0.00022 -0.00022 2.06842 A11 2.14198 -0.00000 0.00000 0.00001 0.00001 2.14199 A12 2.07258 0.00004 0.00000 0.00020 0.00020 2.07278 A13 2.11147 -0.00002 0.00000 -0.00014 -0.00014 2.11134 A14 2.06776 0.00000 0.00000 -0.00008 -0.00008 2.06768 A15 2.10395 0.00002 0.00000 0.00022 0.00022 2.10417 A16 2.07766 0.00001 0.00000 0.00005 0.00005 2.07771 A17 2.10509 0.00001 0.00000 0.00013 0.00013 2.10522 A18 2.10043 -0.00002 0.00000 -0.00018 -0.00018 2.10026 A19 2.11706 -0.00001 0.00000 -0.00003 -0.00003 2.11702 A20 2.08337 -0.00001 0.00000 -0.00009 -0.00009 2.08328 A21 2.08276 0.00002 0.00000 0.00012 0.00012 2.08288 A22 2.07719 0.00001 0.00000 0.00007 0.00007 2.07726 A23 2.10177 0.00001 0.00000 0.00011 0.00011 2.10188 A24 2.10422 -0.00002 0.00000 -0.00017 -0.00017 2.10405 A25 2.11041 -0.00003 0.00000 -0.00015 -0.00015 2.11026 A26 2.10371 0.00003 0.00000 0.00025 0.00025 2.10396 A27 2.06907 -0.00000 0.00000 -0.00010 -0.00010 2.06896 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.04159 -0.00000 0.00000 -0.00002 -0.00002 -1.04161 D4 2.10000 -0.00000 0.00000 -0.00002 -0.00002 2.09998 D5 1.04159 0.00000 0.00000 0.00002 0.00002 1.04161 D6 -2.10000 0.00000 0.00000 0.00002 0.00002 -2.09998 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D28 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000623 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-9.379182D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5152 -DE/DX = -0.0001 ! ! R2 R(1,15) 1.0877 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0932 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4988 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2154 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3988 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3974 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.3858 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0824 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3907 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0816 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3877 -DE/DX = -0.0001 ! ! R14 R(6,11) 1.9138 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3898 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0814 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0823 -DE/DX = 0.0 ! ! A1 A(2,1,15) 108.6981 -DE/DX = 0.0 ! ! A2 A(2,1,16) 110.9609 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.9609 -DE/DX = 0.0 ! ! A4 A(15,1,16) 109.3827 -DE/DX = 0.0 ! ! A5 A(15,1,17) 109.3827 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.4302 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.9818 -DE/DX = 0.0 ! ! A8 A(1,2,14) 120.5825 -DE/DX = 0.0001 ! ! A9 A(3,2,14) 120.4357 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 118.5239 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.7262 -DE/DX = 0.0 ! ! A12 A(4,3,8) 118.75 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.9786 -DE/DX = 0.0 ! ! A14 A(3,4,13) 118.4739 -DE/DX = 0.0 ! ! A15 A(5,4,13) 120.5475 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.041 -DE/DX = 0.0 ! ! A17 A(4,5,12) 120.613 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.346 -DE/DX = 0.0 ! ! A19 A(5,6,7) 121.2985 -DE/DX = 0.0 ! ! A20 A(5,6,11) 119.3682 -DE/DX = 0.0 ! ! A21 A(7,6,11) 119.3332 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.0142 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.4227 -DE/DX = 0.0 ! ! A24 A(8,7,10) 120.563 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.9177 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.5334 -DE/DX = 0.0 ! ! A27 A(7,8,9) 118.5489 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 0.0 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -59.6786 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 120.3214 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 59.6786 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -120.3214 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(14,2,3,8) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(8,3,4,13) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D29 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.959389D+00 0.243852D+01 0.813404D+01 x 0.610358D+00 0.155137D+01 0.517483D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.740196D+00 -0.188139D+01 -0.627564D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.122042D+03 0.180847D+02 0.201219D+02 aniso 0.982472D+02 0.145587D+02 0.161988D+02 xx 0.164439D+03 0.243673D+02 0.271123D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.698147D+02 0.103455D+02 0.115109D+02 zx 0.301100D+02 0.446184D+01 0.496446D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.131871D+03 0.195413D+02 0.217427D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.08993535 -0.00000000 -0.07009967 6 1.93400606 -0.00000000 -2.26064298 6 4.71330693 -0.00000000 -1.71486496 6 6.39940537 -0.00000000 -3.75056011 6 8.98834814 -0.00000000 -3.35646564 6 9.90379907 -0.00000000 -0.89301274 6 8.27789253 -0.00000000 1.16457969 6 5.68609421 -0.00000000 0.74008608 1 4.43117271 -0.00000000 2.35498785 1 9.01896790 -0.00000000 3.06911724 35 13.47609269 -0.00000000 -0.32833470 1 10.28205612 -0.00000000 -4.93885633 1 5.63671137 -0.00000000 -5.64856333 8 1.17391810 -0.00000000 -4.42798618 1 -1.82390209 -0.00000000 -0.81987990 1 0.35905330 -1.66517910 1.12243152 1 0.35905330 1.66517910 1.12243152 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.959389D+00 0.243852D+01 0.813404D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.959389D+00 0.243852D+01 0.813404D+01 Dipole polarizability, Alpha (dipole orientation). 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SCIENCE AND PEACE WILL TRIUMPH OVER IGNORANCE AND WAR -- PASTEUR Job cpu time: 0 days 0 hours 44 minutes 13.1 seconds. Elapsed time: 0 days 0 hours 44 minutes 23.6 seconds. File lengths (MBytes): RWF= 194 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 14 07:52:27 2025.